GENERAL INFO

Title: 000001127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 S 1
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: -554.982576272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0167 2.4350 -0.0001 2.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5324 -43.0876 -39.2737 -0.0518 0.3749 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -554.982580051 Eh
Zero-point correction 0.111928 Eh
Thermal correction to Energy 0.117177 Eh
Thermal correction to Enthalpy 0.118121 Eh
Thermal correction to Gibbs Free Energy 0.083201 Eh
Sum of electronic and zero-point Energies -554.870652 Eh
Sum of electronic and thermal Energies -554.865403 Eh
Sum of electronic and thermal Enthalpies -554.864459 Eh
Sum of electronic and thermal Free Energies -554.899379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4351 0.0000 0.0001 2.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8960 -35.5236 -39.2822 -0.0001 -0.0001 -0.3301

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