GENERAL INFO
Title:
000124626
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90697
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 20 N 4 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:
-1613.19015800
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
7.2050
-3.2632
-1.1544
7.9933
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-149.0102
-161.5578
-170.0774
-3.1630
18.6474
-3.6386
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1613.19015669
Eh
Zero-point correction
0.351285
Eh
Thermal correction to Energy
0.378416
Eh
Thermal correction to Enthalpy
0.379360
Eh
Thermal correction to Gibbs Free Energy
0.290006
Eh
Sum of electronic and zero-point Energies
-1612.838871
Eh
Sum of electronic and thermal Energies
-1612.811741
Eh
Sum of electronic and thermal Enthalpies
-1612.810797
Eh
Sum of electronic and thermal Free Energies
-1612.900151
Eh
IR spectrum
Selected frequency:
.... select ....
Base
4.1004
12.9154
19.8518
43.4916
46.0435
65.8856
80.9369
94.1152
97.2517
107.9401
129.3545
134.4079
136.4119
152.5173
173.5845
175.2272
176.5722
186.3007
212.1761
234.1835
248.7492
259.2029
280.6444
287.0749
299.3204
306.9322
317.3723
331.4208
333.2048
349.3560
353.3946
382.9135
401.8460
411.2514
448.4182
456.9222
491.1170
501.8557
524.2296
533.3898
550.3452
566.0444
574.1787
591.6870
601.7002
620.7299
625.9884
655.2361
686.9736
712.9591
725.1483
733.4590
747.3794
770.9652
800.3589
811.8321
836.0621
845.7063
858.6142
859.2493
935.9697
952.4855
991.9185
1003.2160
1013.9708
1016.5219
1023.0614
1029.6564
1035.5368
1050.3586
1068.2536
1088.3816
1101.1083
1109.2178
1143.7748
1165.8925
1203.2365
1215.4884
1230.8110
1241.3970
1250.9388
1267.1660
1292.9406
1295.8249
1311.4820
1323.6119
1328.3271
1341.8140
1354.8114
1375.9093
1392.3220
1395.0330
1406.7410
1412.7108
1414.6665
1438.9572
1445.0331
1462.1351
1464.2372
1474.3847
1480.1032
1480.9211
1482.8376
1486.3570
1493.8199
1505.3848
1522.7078
1584.3454
1591.8587
1623.3908
1645.8404
1669.0591
2955.3093
2964.9949
2969.8378
3013.7116
3034.4888
3034.5974
3042.4356
3048.0095
3055.1443
3077.1492
3077.5598
3084.8243
3086.9891
3106.6280
3124.5830
3142.2510
3146.5932
3501.2183
3551.7430
3565.8859
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.3446
3.0137
-0.9311
7.9932
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-143.6471
-161.5411
-169.2786
-3.6173
-18.7360
3.1276
Report data
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