GENERAL INFO
Title:
000110540
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88978
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 12 N 2 O 6 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:
-1726.34529278
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1863
6.3257
-5.0293
8.0835
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-152.8481
-152.2993
-193.4318
4.4848
-3.2504
20.4670
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1726.34526990
Eh
Zero-point correction
0.277758
Eh
Thermal correction to Energy
0.302648
Eh
Thermal correction to Enthalpy
0.303592
Eh
Thermal correction to Gibbs Free Energy
0.218899
Eh
Sum of electronic and zero-point Energies
-1726.067512
Eh
Sum of electronic and thermal Energies
-1726.042622
Eh
Sum of electronic and thermal Enthalpies
-1726.041678
Eh
Sum of electronic and thermal Free Energies
-1726.126370
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.8247
13.0065
19.2268
30.2756
49.3783
70.8338
74.2326
88.7113
90.6818
120.0447
127.2679
150.7466
173.4067
184.9627
194.8220
204.2151
233.7052
260.3495
274.8945
276.4226
280.9389
282.1054
288.8744
306.4743
331.1349
385.3011
391.1501
421.7620
423.4029
440.7417
446.1136
456.7135
477.4091
552.4126
554.7430
583.6155
589.3315
602.0360
602.9487
630.1190
631.9819
646.0275
652.7237
679.9152
681.2980
690.4655
692.5962
721.0757
728.5536
735.2292
736.3620
790.4657
803.3537
807.2839
827.0323
827.4430
896.7990
905.2049
924.3532
926.0922
930.5727
943.3429
943.7024
951.5687
953.9013
978.4557
981.4616
989.2368
991.7402
998.8605
1000.6684
1055.8726
1057.1628
1070.4081
1076.1042
1082.6348
1085.9518
1100.7154
1103.9618
1181.9458
1184.3523
1196.6362
1198.6149
1288.1466
1288.3855
1292.4083
1296.7802
1342.5806
1347.3268
1378.6822
1381.1644
1431.1799
1434.0701
1473.0265
1477.5684
1571.0689
1573.9550
1590.2789
1591.9651
1612.0943
1615.9891
1626.4344
1628.0817
1678.0969
1678.9595
3149.8956
3150.6504
3167.0817
3168.2248
3175.6031
3178.9268
3192.0147
3194.8356
3208.9439
3208.9778
3236.7165
3236.8990
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2665
-6.5889
-4.6754
8.0836
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-152.9590
-152.8749
-190.5095
4.6229
3.2517
-21.5656
Report data
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