GENERAL INFO

Title: 000108287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -1089.33418170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6772 3.3130 0.4636 7.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7220 -92.1150 -106.0509 -8.6165 9.0707 -1.3906

JOB |

Energies

Energy Value Units
SCF Done: -1089.33416653 Eh
Zero-point correction 0.311035 Eh
Thermal correction to Energy 0.327805 Eh
Thermal correction to Enthalpy 0.328749 Eh
Thermal correction to Gibbs Free Energy 0.263740 Eh
Sum of electronic and zero-point Energies -1089.023131 Eh
Sum of electronic and thermal Energies -1089.006361 Eh
Sum of electronic and thermal Enthalpies -1089.005417 Eh
Sum of electronic and thermal Free Energies -1089.070427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4582 -3.2364 -0.6517 6.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3411 -92.8392 -105.8482 7.8060 -9.9135 -1.2253

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