GENERAL INFO

Title: 000023110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -954.149483122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0098 0.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8631 -55.5359 -55.0582 -8.0049 0.0926 0.0282

JOB |

Energies

Energy Value Units
SCF Done: -954.149502314 Eh
Zero-point correction 0.131611 Eh
Thermal correction to Energy 0.141252 Eh
Thermal correction to Enthalpy 0.142196 Eh
Thermal correction to Gibbs Free Energy 0.095029 Eh
Sum of electronic and zero-point Energies -954.017892 Eh
Sum of electronic and thermal Energies -954.008250 Eh
Sum of electronic and thermal Enthalpies -954.007306 Eh
Sum of electronic and thermal Free Energies -954.054474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0097 0.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6772 -54.7222 -55.0576 8.4919 0.0078 -0.0004

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