GENERAL INFO

Title: 000123149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91546
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: -913.709204311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1621 -0.9988 -0.7884 1.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5127 -45.0844 -47.6243 4.6839 2.7744 -0.8699

JOB |

Energies

Energy Value Units
SCF Done: -913.709187851 Eh
Zero-point correction 0.081635 Eh
Thermal correction to Energy 0.088029 Eh
Thermal correction to Enthalpy 0.088973 Eh
Thermal correction to Gibbs Free Energy 0.050710 Eh
Sum of electronic and zero-point Energies -913.627553 Eh
Sum of electronic and thermal Energies -913.621159 Eh
Sum of electronic and thermal Enthalpies -913.620215 Eh
Sum of electronic and thermal Free Energies -913.658477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1809 -1.2551 0.0186 1.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9916 -46.3733 -46.1036 5.7692 -0.0017 -0.0079

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