GENERAL INFO

Title: 000022332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -992.217563721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7769 0.0052 -0.0083 0.7769

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6839 -64.4791 -59.3785 -0.0038 0.0090 -1.5557

JOB |

Energies

Energy Value Units
SCF Done: -992.217586039 Eh
Zero-point correction 0.139247 Eh
Thermal correction to Energy 0.147830 Eh
Thermal correction to Enthalpy 0.148774 Eh
Thermal correction to Gibbs Free Energy 0.105403 Eh
Sum of electronic and zero-point Energies -992.078339 Eh
Sum of electronic and thermal Energies -992.069756 Eh
Sum of electronic and thermal Enthalpies -992.068812 Eh
Sum of electronic and thermal Free Energies -992.112183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7775 -0.0038 0.0089 0.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7542 -64.8660 -58.9919 0.0076 -0.0071 -0.5466

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