GENERAL INFO
Title:
000064351
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40080
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 26 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1093.72944307
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4195
-1.6773
0.7685
3.0427
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.3283
-120.6704
-117.1699
10.2103
-9.2259
0.3141
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1093.72938669
Eh
Zero-point correction
0.383508
Eh
Thermal correction to Energy
0.402125
Eh
Thermal correction to Enthalpy
0.403070
Eh
Thermal correction to Gibbs Free Energy
0.337405
Eh
Sum of electronic and zero-point Energies
-1093.345879
Eh
Sum of electronic and thermal Energies
-1093.327261
Eh
Sum of electronic and thermal Enthalpies
-1093.326317
Eh
Sum of electronic and thermal Free Energies
-1093.391982
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.4053
40.5156
55.8486
78.7381
149.6576
192.0166
209.4193
209.7266
211.0574
236.0087
237.8915
240.5698
242.6501
245.5940
255.8411
273.1069
348.7199
379.4021
382.8398
395.7458
398.0651
409.1047
411.2817
423.5773
441.5231
457.4919
497.6232
525.6864
527.3356
551.5164
604.6043
612.9856
681.1271
703.8739
764.4601
780.8938
787.4955
809.9418
845.0613
869.2151
874.4724
875.7880
878.2525
884.5962
915.6165
922.0419
925.1895
944.8400
954.4538
961.6471
979.4354
982.2753
996.3719
1039.2824
1046.3809
1055.5691
1069.8174
1077.3784
1085.2407
1088.1428
1104.1770
1116.7358
1142.6227
1153.2678
1181.1529
1190.9296
1200.0495
1236.8174
1251.5215
1255.6189
1259.8901
1263.4870
1286.7546
1289.3883
1292.6479
1295.9342
1309.3485
1326.5260
1329.7429
1334.1460
1340.9840
1348.1373
1350.6549
1359.3883
1378.9951
1380.5443
1437.2830
1445.6247
1446.7983
1451.8634
1458.4730
1458.6788
1461.7245
1470.1784
1471.6881
1473.1235
1473.8595
1481.5659
1598.6274
1650.4634
2438.2957
2878.1097
2942.9189
2944.5352
2946.3855
2948.9767
2951.2285
2951.8255
2954.7487
2957.5548
2961.0676
2990.5531
3001.5373
3001.8331
3008.6584
3014.3613
3021.8187
3028.4122
3031.3069
3051.2025
3052.1368
3053.2662
3054.6268
3110.6161
3533.8238
3688.8921
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2785
1.8946
0.6916
3.0429
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.1584
-119.0864
-116.1823
11.5119
8.2803
1.3496
Report data
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