GENERAL INFO
Title:
000109854
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85245
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 28 H 22 N 2 O 5 S 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1961.68749662
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.6537
-5.6596
3.6604
8.7974
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-225.1832
-169.5375
-226.3182
-9.8110
20.2011
-7.2605
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1961.68754757
Eh
Zero-point correction
0.431733
Eh
Thermal correction to Energy
0.462742
Eh
Thermal correction to Enthalpy
0.463686
Eh
Thermal correction to Gibbs Free Energy
0.367646
Eh
Sum of electronic and zero-point Energies
-1961.255814
Eh
Sum of electronic and thermal Energies
-1961.224806
Eh
Sum of electronic and thermal Enthalpies
-1961.223862
Eh
Sum of electronic and thermal Free Energies
-1961.319902
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-12.7727
13.6866
22.7129
28.2143
31.1076
38.0335
45.5741
54.6180
76.6691
84.6714
87.6179
108.7349
114.6750
126.5463
134.9619
148.2834
159.5716
168.8130
192.7841
197.2401
209.6140
225.4143
230.5312
245.4723
260.2817
272.2607
298.5710
307.8618
322.4818
338.4232
348.5651
364.8953
369.1866
385.7521
402.8778
412.1833
416.7209
425.9855
429.8053
432.2233
439.1206
448.9145
462.5530
479.4902
500.2589
503.0677
510.3749
512.9014
545.2360
548.5757
567.4851
577.8540
617.6859
627.0166
635.5808
658.4951
661.4169
679.4667
696.8854
708.4402
716.2991
724.0563
725.5941
758.7762
776.8885
786.6404
804.0140
815.7701
818.2655
828.1563
834.1275
839.5323
843.2799
849.5979
856.0714
875.7535
896.3268
908.0667
912.0807
924.8076
931.3124
950.6618
953.7431
964.2318
968.1692
970.5971
987.0298
991.5156
994.8349
997.9383
1008.2345
1012.6074
1016.3796
1025.5384
1046.5795
1049.7868
1071.3714
1088.9096
1126.6161
1144.8409
1148.9096
1165.3733
1168.8368
1189.0604
1194.3891
1211.7784
1224.8886
1239.2847
1243.7778
1248.6035
1262.6844
1289.0652
1298.8399
1313.2596
1322.3891
1325.0794
1349.4805
1363.3412
1376.8188
1383.9106
1385.5045
1399.7361
1401.8953
1405.6264
1411.3017
1417.9524
1454.9228
1455.7334
1468.2093
1470.1049
1472.3261
1474.3826
1476.4778
1490.1969
1501.2008
1507.5948
1523.5033
1549.9774
1565.0730
1575.7728
1601.5446
1606.6835
1608.8851
1616.5247
1620.2705
1635.1020
2943.9717
2957.7914
2976.8563
2983.2834
3054.7043
3063.1232
3086.4692
3091.4799
3123.3958
3126.2083
3134.9050
3136.5254
3142.0889
3148.5144
3153.7447
3154.3633
3158.2932
3163.7204
3167.6790
3175.0999
3178.2080
3262.8243
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.8671
-5.6128
-3.3850
8.7968
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-222.7526
-168.6340
-227.5147
7.4893
18.6608
4.3553
Report data
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