GENERAL INFO
Title:
000113244
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87692
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 19 N 5 O 2 S 2
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:
-1953.85767533
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-10.1165
-4.3588
4.6567
11.9594
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-195.3689
-190.0982
-182.6146
34.3335
41.7264
-0.6633
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1953.85759264
Eh
Zero-point correction
0.348024
Eh
Thermal correction to Energy
0.375130
Eh
Thermal correction to Enthalpy
0.376074
Eh
Thermal correction to Gibbs Free Energy
0.287660
Eh
Sum of electronic and zero-point Energies
-1953.509569
Eh
Sum of electronic and thermal Energies
-1953.482463
Eh
Sum of electronic and thermal Enthalpies
-1953.481519
Eh
Sum of electronic and thermal Free Energies
-1953.569933
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-6.1285
13.8487
22.4900
33.5118
35.6732
41.0441
48.9774
77.2136
80.8856
95.3768
102.4725
112.3561
130.5467
150.8295
154.4648
168.4035
175.5391
191.5307
195.5073
206.6822
225.8145
231.3481
250.5327
273.0362
280.7585
307.5254
320.3999
344.2536
367.8290
381.7629
392.9985
398.7556
404.8356
414.3801
435.2121
444.3035
464.1831
475.5132
500.8330
505.7917
526.0941
549.7101
565.4638
588.9152
604.7851
616.5431
630.7871
634.2774
685.7098
707.0034
745.2590
745.5642
759.5156
772.9790
786.1705
792.0718
805.3845
833.8403
838.7127
843.1468
884.7932
895.5000
899.0624
914.3633
943.0253
968.7835
971.5496
972.1030
985.1146
987.3819
991.6302
1002.4233
1005.9936
1020.4582
1041.7481
1044.3202
1067.4373
1078.3475
1118.7203
1124.8172
1130.4104
1174.7770
1183.1868
1216.5653
1229.2849
1245.0877
1272.9711
1278.2323
1284.1625
1291.0022
1300.4902
1303.3159
1311.2095
1342.1670
1354.8034
1360.8429
1373.7199
1390.4316
1392.9016
1400.0949
1407.3569
1420.3082
1421.0553
1451.1615
1454.3798
1463.8062
1467.1060
1479.5885
1492.4402
1502.4702
1518.0884
1543.0836
1548.3830
1591.6344
1621.6515
2199.9697
2990.3835
3003.8089
3005.0425
3024.2272
3029.1017
3053.0520
3058.1411
3086.1977
3087.9467
3098.8950
3148.9115
3153.4058
3154.2010
3154.8994
3170.6879
3178.6231
3178.9265
3180.1137
3183.1607
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-10.3424
-3.4519
4.9180
11.9611
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-188.1273
-190.7232
-179.7586
42.1121
32.1732
2.5487
Report data
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