GENERAL INFO

Title: 000012320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12854
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: -554.947461541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0937 1.6552 -0.0112 1.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5831 -38.1125 -42.0999 0.4839 0.0054 -0.0164

JOB |

Energies

Energy Value Units
SCF Done: -554.947460577 Eh
Zero-point correction 0.107223 Eh
Thermal correction to Energy 0.113592 Eh
Thermal correction to Enthalpy 0.114536 Eh
Thermal correction to Gibbs Free Energy 0.076776 Eh
Sum of electronic and zero-point Energies -554.840238 Eh
Sum of electronic and thermal Energies -554.833868 Eh
Sum of electronic and thermal Enthalpies -554.832924 Eh
Sum of electronic and thermal Free Energies -554.870685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1031 1.6490 0.0002 1.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7630 -37.7467 -42.1000 -0.4494 -0.0014 -0.0053

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