GENERAL INFO

Title: 000088321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 S 2
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: -1164.03482405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1614 -0.0424 -0.2624 4.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3508 -79.0364 -85.1232 -0.0243 1.3084 0.0358

JOB |

Energies

Energy Value Units
SCF Done: -1164.03482513 Eh
Zero-point correction 0.221104 Eh
Thermal correction to Energy 0.231816 Eh
Thermal correction to Enthalpy 0.232760 Eh
Thermal correction to Gibbs Free Energy 0.183839 Eh
Sum of electronic and zero-point Energies -1163.813721 Eh
Sum of electronic and thermal Energies -1163.803009 Eh
Sum of electronic and thermal Enthalpies -1163.802065 Eh
Sum of electronic and thermal Free Energies -1163.850986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1595 0.0357 -0.2916 4.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8385 -79.0360 -85.1206 0.0446 -1.2739 -0.0138

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