GENERAL INFO
Title:
000057101
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36143
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 25 N 5 O 2 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:
-1597.71975980
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2730
4.1901
1.5961
4.4921
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-168.3620
-176.5850
-170.7987
-17.0082
-3.1482
1.3245
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1597.71957929
Eh
Zero-point correction
0.426753
Eh
Thermal correction to Energy
0.451758
Eh
Thermal correction to Enthalpy
0.452703
Eh
Thermal correction to Gibbs Free Energy
0.367059
Eh
Sum of electronic and zero-point Energies
-1597.292826
Eh
Sum of electronic and thermal Energies
-1597.267821
Eh
Sum of electronic and thermal Enthalpies
-1597.266877
Eh
Sum of electronic and thermal Free Energies
-1597.352520
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-30.5587
-14.5454
5.2494
13.5493
22.1592
28.5098
46.4399
61.0585
70.2736
76.9911
95.9107
122.6191
143.5997
154.7623
156.4344
180.9273
186.0485
196.7687
226.7416
229.1423
242.6609
249.6199
273.5071
292.1457
315.8623
325.7520
344.2238
361.0214
392.8904
433.1135
434.8407
443.5068
460.8072
491.2444
496.6128
517.6177
537.6496
543.0470
564.1818
586.0019
611.4758
615.6836
648.3329
665.1354
677.8415
718.7243
744.4916
752.0386
758.9322
782.0152
786.6959
803.2118
805.5346
834.5009
844.8449
849.1760
857.8525
882.8258
883.6787
892.3629
892.5792
928.1728
939.7047
953.0800
959.7993
966.5990
976.9749
990.3685
998.3651
1002.8915
1019.0186
1037.6445
1042.4963
1052.7108
1068.0490
1090.4395
1096.6426
1100.4360
1102.7040
1135.0943
1136.2868
1153.5995
1159.0885
1168.3462
1180.9270
1191.2239
1201.4138
1216.4953
1228.4552
1236.2515
1258.2913
1268.8052
1272.8443
1273.6685
1281.1290
1311.5437
1313.3721
1331.5662
1332.2690
1334.4177
1337.5581
1340.3444
1343.8353
1355.4740
1365.3831
1388.6244
1390.1804
1391.0412
1391.8841
1407.2503
1418.3897
1440.9998
1447.3969
1451.2584
1454.2074
1459.3112
1459.5211
1466.2458
1467.0156
1474.8680
1476.5641
1476.6304
1480.3418
1485.8101
1535.7164
1557.7938
1582.9159
1624.2453
2870.1430
2876.6648
2964.8311
2975.1087
2983.8509
2985.0915
2986.1988
3001.9195
3002.2891
3004.2543
3034.4590
3034.4935
3042.8780
3047.9271
3048.3910
3054.7805
3056.4077
3070.5304
3075.2506
3076.1413
3086.7541
3135.7840
3151.3159
3168.1103
3175.9945
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0870
4.4098
-0.8497
4.4918
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-170.8369
-172.5006
-171.4452
16.5235
0.1400
-3.1570
Report data
This HTML file