GENERAL INFO
Title:
000058019
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35621
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 28 N 2 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:
-1321.30647474
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.9712
-3.9102
1.4240
6.4830
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.6193
-130.7089
-145.8694
7.1782
-2.5307
1.8036
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1321.30631787
Eh
Zero-point correction
0.423083
Eh
Thermal correction to Energy
0.447827
Eh
Thermal correction to Enthalpy
0.448772
Eh
Thermal correction to Gibbs Free Energy
0.365840
Eh
Sum of electronic and zero-point Energies
-1320.883235
Eh
Sum of electronic and thermal Energies
-1320.858490
Eh
Sum of electronic and thermal Enthalpies
-1320.857546
Eh
Sum of electronic and thermal Free Energies
-1320.940477
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-16.9979
-10.3569
13.2531
24.7368
33.1491
39.4358
49.4624
54.7587
67.6851
79.6603
96.4707
106.5733
128.5881
142.7326
153.8854
172.4951
203.1393
212.1075
217.5025
219.5573
237.1287
257.9513
272.2055
279.3703
287.9408
298.9960
314.8088
346.9175
380.9801
394.0429
397.1591
408.6526
426.0559
452.4277
467.7741
483.9114
490.1914
543.1401
570.4301
598.4129
631.3454
647.0477
680.7232
729.6650
732.2005
737.3134
740.5138
755.5184
767.7411
799.8156
805.8353
813.3391
840.7557
841.5878
892.2878
899.1433
931.2320
938.5341
953.0649
966.2634
984.1396
1004.1702
1030.8097
1039.2114
1049.8818
1056.5970
1068.7962
1080.6167
1084.1652
1107.7680
1123.5653
1134.5844
1136.9230
1142.1849
1191.9865
1202.3616
1211.4263
1212.4186
1223.9105
1254.8277
1271.4959
1276.1549
1278.1221
1279.7104
1284.9062
1297.1865
1330.2147
1334.4034
1335.3304
1346.6002
1353.9852
1370.6040
1372.2030
1378.4092
1386.0896
1389.8337
1397.3587
1419.0150
1440.9816
1453.9451
1465.9128
1467.1849
1468.4694
1471.3750
1474.2655
1477.6763
1480.4144
1480.9712
1487.2010
1489.4789
1498.3807
1510.6356
1562.3923
1612.4078
1629.4353
1645.9353
2871.4520
2922.1369
2941.5671
2963.2363
2976.2128
2976.5718
2979.9879
2985.0664
3000.3768
3001.9438
3007.7128
3030.3684
3034.5997
3036.9117
3040.9704
3064.3928
3071.1076
3073.5965
3075.8611
3076.9535
3079.8461
3087.3090
3121.6235
3133.2087
3150.3866
3156.2525
3562.8266
3702.8557
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.1351
1.0453
1.8141
6.4825
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.1200
-130.4954
-146.7640
-7.7544
1.0750
-0.4757
Report data
This HTML file