GENERAL INFO

Title: 000039655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -952.962763704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3434 0.5021 -0.0566 1.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2474 -54.6607 -52.3084 -4.7385 1.4067 -3.2106

JOB |

Energies

Energy Value Units
SCF Done: -952.962796557 Eh
Zero-point correction 0.112062 Eh
Thermal correction to Energy 0.119210 Eh
Thermal correction to Enthalpy 0.120154 Eh
Thermal correction to Gibbs Free Energy 0.079760 Eh
Sum of electronic and zero-point Energies -952.850734 Eh
Sum of electronic and thermal Energies -952.843587 Eh
Sum of electronic and thermal Enthalpies -952.842643 Eh
Sum of electronic and thermal Free Energies -952.883037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9662 -1.0562 -0.1014 1.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8035 -50.5511 -51.3812 -5.1028 -0.8441 3.1797

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