GENERAL INFO
Title:
000081421
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/50028
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 19 N 1 O 4 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:
-1221.06854090
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.9963
6.6014
-3.5265
9.5901
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.7609
-110.9425
-123.5786
10.0127
11.3820
7.9181
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1221.06846533
Eh
Zero-point correction
0.295625
Eh
Thermal correction to Energy
0.316824
Eh
Thermal correction to Enthalpy
0.317768
Eh
Thermal correction to Gibbs Free Energy
0.241879
Eh
Sum of electronic and zero-point Energies
-1220.772841
Eh
Sum of electronic and thermal Energies
-1220.751641
Eh
Sum of electronic and thermal Enthalpies
-1220.750697
Eh
Sum of electronic and thermal Free Energies
-1220.826587
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.2539
23.0187
30.6914
43.1566
43.8743
56.1199
65.5416
80.9899
118.7948
124.7009
132.1839
139.6406
184.7506
216.9035
219.9324
224.9919
262.4808
270.2723
286.0189
299.6931
317.6087
346.7872
386.7698
408.4266
416.3648
428.5087
452.8352
468.3369
500.9257
512.3349
560.6800
581.7430
622.4538
707.9708
775.9190
778.5126
804.8803
809.4936
825.5921
843.5078
852.6542
895.1189
935.9706
952.2348
962.5883
980.3248
983.6425
992.1830
993.7788
1011.4730
1021.9335
1049.1839
1050.2017
1055.3218
1061.4444
1118.7433
1126.6398
1133.3694
1174.7742
1184.8452
1207.7718
1214.4963
1219.0486
1241.0438
1276.3167
1294.2588
1296.3440
1303.7292
1335.3151
1344.0260
1368.8779
1377.1655
1379.7600
1391.1389
1401.4130
1416.0027
1438.5332
1468.6779
1471.1437
1471.8442
1472.7742
1474.7831
1475.3939
1489.3941
1591.2888
1594.4697
2916.2758
2926.4751
2947.7741
2972.9283
2981.3789
2997.4746
3013.8639
3030.1524
3040.6816
3064.1324
3079.6356
3083.8580
3094.4189
3135.6511
3136.9991
3159.0069
3162.3894
3513.6040
3568.4777
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.6902
6.5826
-4.0330
9.5903
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.9093
-110.6590
-125.2429
10.5066
11.3263
5.0399
Report data
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