GENERAL INFO

Title: 000013196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 S 3
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: -1310.49888309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1565 0.0006 0.0032 5.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0849 -59.8814 -57.9146 -0.0023 0.0036 -0.3855

JOB |

Energies

Energy Value Units
SCF Done: -1310.49888561 Eh
Zero-point correction 0.063951 Eh
Thermal correction to Energy 0.070338 Eh
Thermal correction to Enthalpy 0.071282 Eh
Thermal correction to Gibbs Free Energy 0.032502 Eh
Sum of electronic and zero-point Energies -1310.434934 Eh
Sum of electronic and thermal Energies -1310.428547 Eh
Sum of electronic and thermal Enthalpies -1310.427603 Eh
Sum of electronic and thermal Free Energies -1310.466383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1565 -0.0001 0.0058 5.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4715 -59.8926 -57.9035 -0.0022 -0.0017 0.3558

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