GENERAL INFO

Title: 000137541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 O 1 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: -986.451289763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9636 0.0001 -0.0023 3.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7678 -47.7765 -51.1571 0.0000 0.0190 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -986.451289763 Eh
Zero-point correction 0.042201 Eh
Thermal correction to Energy 0.047841 Eh
Thermal correction to Enthalpy 0.048785 Eh
Thermal correction to Gibbs Free Energy 0.012236 Eh
Sum of electronic and zero-point Energies -986.409089 Eh
Sum of electronic and thermal Energies -986.403449 Eh
Sum of electronic and thermal Enthalpies -986.402505 Eh
Sum of electronic and thermal Free Energies -986.439054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9636 0.0001 0.0012 3.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8322 -47.7765 -51.1571 0.0000 0.0195 0.0001

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