GENERAL INFO

Title: 000199242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118937
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: -1031.45915328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1768 -0.0240 0.3448 1.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7118 -62.4421 -69.0729 -0.9750 -2.4118 -2.2277

JOB |

Energies

Energy Value Units
SCF Done: -1031.45918936 Eh
Zero-point correction 0.164239 Eh
Thermal correction to Energy 0.173561 Eh
Thermal correction to Enthalpy 0.174506 Eh
Thermal correction to Gibbs Free Energy 0.130446 Eh
Sum of electronic and zero-point Energies -1031.294950 Eh
Sum of electronic and thermal Energies -1031.285628 Eh
Sum of electronic and thermal Enthalpies -1031.284684 Eh
Sum of electronic and thermal Free Energies -1031.328743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1601 -0.3943 0.0491 1.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0520 -69.0566 -62.1405 -2.9125 -0.8318 -1.6692

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