GENERAL INFO
Title:
000054013
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35021
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 21 N 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1166.58811944
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-16.1359
0.8078
-0.5185
16.1644
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-44.3101
-98.1072
-124.9800
-2.5853
-2.8063
0.0737
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1166.58816104
Eh
Zero-point correction
0.344704
Eh
Thermal correction to Energy
0.363321
Eh
Thermal correction to Enthalpy
0.364265
Eh
Thermal correction to Gibbs Free Energy
0.297565
Eh
Sum of electronic and zero-point Energies
-1166.243458
Eh
Sum of electronic and thermal Energies
-1166.224840
Eh
Sum of electronic and thermal Enthalpies
-1166.223896
Eh
Sum of electronic and thermal Free Energies
-1166.290596
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.1255
33.8435
45.6267
56.5731
97.9744
158.8221
162.3720
170.5894
192.4067
204.0650
236.7873
261.8894
271.3840
276.6887
317.7826
341.0971
348.5675
365.9823
368.0504
406.2182
427.1618
430.8853
441.8505
444.3026
452.7110
475.0284
494.1357
528.7118
544.7985
602.5169
607.9447
658.2625
680.0106
716.3737
716.6317
731.6587
744.5132
745.0811
764.2341
790.0568
833.2066
835.9873
864.3021
866.8863
926.5052
927.2576
931.1043
937.7029
978.7026
978.9503
1011.5856
1026.2616
1035.4662
1043.1023
1045.3213
1048.1377
1069.2619
1102.5126
1112.4107
1127.6628
1139.7179
1150.2723
1184.5370
1184.7938
1188.6179
1218.1834
1239.7192
1245.3003
1248.5771
1271.9896
1291.6204
1329.0119
1347.3467
1349.8452
1373.5792
1380.4897
1391.4986
1423.6328
1424.4706
1426.8643
1432.2001
1451.1114
1454.4935
1461.6821
1464.5635
1467.8115
1473.7124
1483.0386
1486.3153
1489.7535
1496.9960
1503.8783
1570.9089
1587.2690
1590.2114
1608.8220
3017.8939
3023.3656
3026.3786
3029.7151
3038.6954
3074.2529
3107.8136
3135.1518
3136.2368
3140.0533
3140.4893
3145.1893
3145.8552
3147.6338
3147.7741
3151.0070
3154.1531
3157.0763
3157.7459
3179.3986
3179.5974
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-16.0037
-0.1397
0.7214
16.0206
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-45.1680
-98.2282
-124.9622
0.3335
2.0438
0.0409
Report data
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