GENERAL INFO

Title: 000010452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -952.963167213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9721 -43.4015 -52.7892 0.0372 -1.3265 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -952.963200186 Eh
Zero-point correction 0.113199 Eh
Thermal correction to Energy 0.119787 Eh
Thermal correction to Enthalpy 0.120732 Eh
Thermal correction to Gibbs Free Energy 0.082364 Eh
Sum of electronic and zero-point Energies -952.850001 Eh
Sum of electronic and thermal Energies -952.843413 Eh
Sum of electronic and thermal Enthalpies -952.842469 Eh
Sum of electronic and thermal Free Energies -952.880836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0931 -43.4014 -52.6670 0.0004 0.8615 0.0001

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