GENERAL INFO

Title: 000082202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52413
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: -950.537673113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2077 0.5279 0.0000 0.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0853 -42.9239 -54.9636 5.8774 0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -950.537662169 Eh
Zero-point correction 0.063724 Eh
Thermal correction to Energy 0.069868 Eh
Thermal correction to Enthalpy 0.070812 Eh
Thermal correction to Gibbs Free Energy 0.033165 Eh
Sum of electronic and zero-point Energies -950.473939 Eh
Sum of electronic and thermal Energies -950.467794 Eh
Sum of electronic and thermal Enthalpies -950.466850 Eh
Sum of electronic and thermal Free Energies -950.504497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2457 -0.5113 0.0000 0.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8490 -42.2440 -54.9635 5.3370 -0.0003 -0.0002

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