GENERAL INFO

Title: 000030986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 N 2 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: -1378.68889286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 1.3918 0.0042 1.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3031 -122.8038 -117.5550 -0.0005 -0.3769 -0.0125

JOB |

Energies

Energy Value Units
SCF Done: -1378.68887684 Eh
Zero-point correction 0.387233 Eh
Thermal correction to Energy 0.410163 Eh
Thermal correction to Enthalpy 0.411108 Eh
Thermal correction to Gibbs Free Energy 0.329409 Eh
Sum of electronic and zero-point Energies -1378.301644 Eh
Sum of electronic and thermal Energies -1378.278713 Eh
Sum of electronic and thermal Enthalpies -1378.277769 Eh
Sum of electronic and thermal Free Energies -1378.359467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 1.3918 -0.0026 1.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2938 -122.3284 -117.5636 -0.0019 -0.0211 0.0043

Report data Creative Commons License
This HTML file Creative Commons License