GENERAL INFO

Title: 000136139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -950.514125887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.6013 1.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4095 -41.3189 -53.7314 0.0000 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -950.514125887 Eh
Zero-point correction 0.065526 Eh
Thermal correction to Energy 0.071403 Eh
Thermal correction to Enthalpy 0.072347 Eh
Thermal correction to Gibbs Free Energy 0.035471 Eh
Sum of electronic and zero-point Energies -950.448600 Eh
Sum of electronic and thermal Energies -950.442723 Eh
Sum of electronic and thermal Enthalpies -950.441779 Eh
Sum of electronic and thermal Free Energies -950.478655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.6013 1.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4095 -41.3189 -53.1829 0.0000 0.0000 0.0000

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