GENERAL INFO
Title:
000111976
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88278
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 14 Cl 2 N 4 O 7 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:
-3229.72980422
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.3854
5.7857
-1.2174
7.9974
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-248.8549
-228.9623
-243.7787
-37.4252
25.1132
1.2315
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3229.72980479
Eh
Zero-point correction
0.312651
Eh
Thermal correction to Energy
0.346756
Eh
Thermal correction to Enthalpy
0.347700
Eh
Thermal correction to Gibbs Free Energy
0.242658
Eh
Sum of electronic and zero-point Energies
-3229.417154
Eh
Sum of electronic and thermal Energies
-3229.383049
Eh
Sum of electronic and thermal Enthalpies
-3229.382105
Eh
Sum of electronic and thermal Free Energies
-3229.487146
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.7640
13.8973
18.6230
32.9858
37.2486
43.4311
48.3258
57.5101
61.8442
75.4517
86.8931
98.2784
106.7294
110.8743
122.9411
130.4665
148.4357
165.0167
177.2053
178.7573
189.7253
193.0809
200.0424
203.6360
221.7703
231.1151
234.2898
241.3134
246.3831
267.4910
279.0990
295.2166
297.0558
306.9058
313.2266
322.8464
323.6861
354.9882
367.8193
369.9665
391.1146
410.6455
415.3031
421.1969
445.2361
456.5513
463.9478
495.8593
513.1061
523.4661
533.8676
540.5625
543.7431
567.0847
572.6001
584.7192
596.5416
619.4779
635.9749
650.0120
657.0562
676.6507
701.1034
720.7574
730.3947
739.4883
770.2529
774.3979
786.0965
802.4037
827.7659
835.0747
844.5558
850.9810
876.6845
883.3411
898.0346
905.1699
907.9847
944.3998
957.0855
963.5708
968.9484
976.3327
992.0940
993.9816
1009.4284
1009.7731
1033.5614
1035.2935
1038.5904
1052.0231
1065.9380
1106.3316
1122.1665
1139.4503
1156.1100
1175.1615
1182.3909
1209.1994
1237.7371
1245.7634
1247.1549
1258.1888
1269.8261
1283.2237
1311.0067
1330.2637
1362.3316
1380.2422
1393.5670
1404.8059
1408.0568
1411.2982
1431.7306
1442.7907
1449.1110
1450.3977
1461.9754
1500.8899
1558.5184
1559.4927
1575.7431
1583.7016
1596.0517
1623.5493
1661.2435
2975.0732
2992.8839
2996.9831
3067.0625
3122.0696
3134.2749
3142.6559
3148.1635
3155.1992
3161.0878
3173.4142
3175.8089
3189.7321
3480.5723
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.3613
5.7855
-1.3200
7.9974
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-242.6072
-226.2635
-244.6712
-40.6552
27.0116
0.9625
Report data
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