GENERAL INFO

Title: 000025280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 30 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -981.385170483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0090 -4.8170 0.0227 4.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
91.3901 -82.7573 -84.7015 0.5232 19.4197 0.0388

JOB |

Energies

Energy Value Units
SCF Done: -981.384976329 Eh
Zero-point correction 0.414348 Eh
Thermal correction to Energy 0.433816 Eh
Thermal correction to Enthalpy 0.434760 Eh
Thermal correction to Gibbs Free Energy 0.366317 Eh
Sum of electronic and zero-point Energies -980.970629 Eh
Sum of electronic and thermal Energies -980.951160 Eh
Sum of electronic and thermal Enthalpies -980.950216 Eh
Sum of electronic and thermal Free Energies -981.018659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 3.3807 0.0060 3.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
93.2847 -83.9865 -86.6065 0.0176 6.1826 -0.0029

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