GENERAL INFO

Title: 000202964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -1108.69381958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0013 0.0000 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5444 -78.5355 -77.4755 -0.0466 11.5661 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -1108.69378731 Eh
Zero-point correction 0.196795 Eh
Thermal correction to Energy 0.210557 Eh
Thermal correction to Enthalpy 0.211502 Eh
Thermal correction to Gibbs Free Energy 0.152875 Eh
Sum of electronic and zero-point Energies -1108.496992 Eh
Sum of electronic and thermal Energies -1108.483230 Eh
Sum of electronic and thermal Enthalpies -1108.482286 Eh
Sum of electronic and thermal Free Energies -1108.540913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0013 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4546 -75.5638 -78.5356 13.2610 0.0014 -0.0005

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