GENERAL INFO

Title: 000079045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -913.710588905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0106 -3.6826 -0.4181 3.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9914 -46.9533 -47.0568 -0.0070 -0.0028 0.2963

JOB |

Energies

Energy Value Units
SCF Done: -913.710581983 Eh
Zero-point correction 0.085236 Eh
Thermal correction to Energy 0.090903 Eh
Thermal correction to Enthalpy 0.091847 Eh
Thermal correction to Gibbs Free Energy 0.055067 Eh
Sum of electronic and zero-point Energies -913.625346 Eh
Sum of electronic and thermal Energies -913.619679 Eh
Sum of electronic and thermal Enthalpies -913.618735 Eh
Sum of electronic and thermal Free Energies -913.655515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 3.6964 0.2711 3.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9914 -44.4729 -47.0695 -0.0018 0.0045 0.4540

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