GENERAL INFO

Title: 000237161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6S3
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: -1349.75345930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4053 1.1930 0.1038 5.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3242 -65.6870 -64.1983 -0.4095 -0.2881 -0.2918

JOB |

Energies

Energy Value Units
SCF Done: -1349.75345358 Eh
Zero-point correction 0.091388 Eh
Thermal correction to Energy 0.099351 Eh
Thermal correction to Enthalpy 0.100295 Eh
Thermal correction to Gibbs Free Energy 0.058019 Eh
Sum of electronic and zero-point Energies -1349.662066 Eh
Sum of electronic and thermal Energies -1349.654103 Eh
Sum of electronic and thermal Enthalpies -1349.653159 Eh
Sum of electronic and thermal Free Energies -1349.695435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4177 1.1353 -0.1080 5.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6893 -65.6405 -64.1844 0.9579 -0.3519 0.2544

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