GENERAL INFO

Title: 000029391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -1220.50580231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4682 3.8258 -0.8363 4.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0523 -90.3176 -92.4917 4.9420 0.0231 0.9025

JOB |

Energies

Energy Value Units
SCF Done: -1220.50574107 Eh
Zero-point correction 0.252466 Eh
Thermal correction to Energy 0.267820 Eh
Thermal correction to Enthalpy 0.268765 Eh
Thermal correction to Gibbs Free Energy 0.208487 Eh
Sum of electronic and zero-point Energies -1220.253275 Eh
Sum of electronic and thermal Energies -1220.237921 Eh
Sum of electronic and thermal Enthalpies -1220.236976 Eh
Sum of electronic and thermal Free Energies -1220.297254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7339 -3.6948 0.9126 4.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4716 -88.3688 -92.7815 -3.0979 -0.2492 1.7857

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