GENERAL INFO
Title:
000065610
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38444
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 15 N 3 O 7 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:
-1705.78400295
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.7391
4.7149
0.1373
6.0191
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.1386
-168.3511
-163.8523
26.2538
37.1301
8.8638
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1705.78399149
Eh
Zero-point correction
0.298160
Eh
Thermal correction to Energy
0.323980
Eh
Thermal correction to Enthalpy
0.324924
Eh
Thermal correction to Gibbs Free Energy
0.238462
Eh
Sum of electronic and zero-point Energies
-1705.485832
Eh
Sum of electronic and thermal Energies
-1705.460011
Eh
Sum of electronic and thermal Enthalpies
-1705.459067
Eh
Sum of electronic and thermal Free Energies
-1705.545529
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-0.9739
10.0993
17.4337
26.6482
33.2004
54.7866
56.4937
70.8418
72.1644
91.1476
103.9373
105.2607
124.6951
129.7866
147.0395
159.9540
203.8438
214.3454
228.9574
238.6679
251.6296
270.7003
276.9454
296.7130
318.8805
334.6909
351.9972
353.6685
381.1213
393.8653
410.6715
415.6577
420.7749
436.0560
489.5908
497.3549
527.0214
538.0402
552.2650
593.0975
599.6523
610.1631
620.3342
643.6278
654.6567
664.9443
686.3619
694.6510
705.8633
717.1100
727.9004
755.2590
772.2771
792.7972
810.8885
817.6371
824.0377
869.4523
869.9057
903.2408
910.0573
927.1738
941.9504
963.0162
980.4581
984.4413
998.5533
1002.5355
1009.6036
1029.3325
1038.3789
1050.0592
1080.8679
1088.7858
1117.1740
1125.4837
1148.6023
1161.8355
1181.1223
1188.5651
1220.4910
1236.9559
1267.3924
1280.0631
1299.7606
1317.7411
1321.7590
1331.9647
1377.4636
1379.4116
1401.2648
1407.7724
1426.9690
1443.3324
1472.7323
1473.9409
1476.2430
1505.0693
1573.3151
1590.3282
1597.8738
1602.1750
1612.2169
1626.0806
1637.9357
2995.2359
3131.6336
3132.1064
3141.0155
3155.0465
3160.6570
3169.0493
3185.7088
3186.7980
3199.8971
3504.0901
3528.2419
3530.0412
3552.2745
3556.1506
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.6866
4.7322
-0.4901
6.0188
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.9271
-169.5422
-165.4924
-22.7020
36.5279
-7.4985
Report data
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