GENERAL INFO

Title: 000139669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1031.43125176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0002 0.0216 0.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0584 -64.7215 -68.4340 -8.5066 -0.0018 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1031.43124896 Eh
Zero-point correction 0.163813 Eh
Thermal correction to Energy 0.174165 Eh
Thermal correction to Enthalpy 0.175109 Eh
Thermal correction to Gibbs Free Energy 0.126238 Eh
Sum of electronic and zero-point Energies -1031.267436 Eh
Sum of electronic and thermal Energies -1031.257084 Eh
Sum of electronic and thermal Enthalpies -1031.256140 Eh
Sum of electronic and thermal Free Energies -1031.305011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0002 0.0216 0.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5631 -64.2165 -68.4336 -8.9450 -0.0018 0.0012

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