GENERAL INFO

Title: 000219461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8S2
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: -952.963038686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8674 0.0001 0.3467 3.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5220 -50.5108 -53.4841 -0.0002 -0.1353 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -952.963029484 Eh
Zero-point correction 0.112527 Eh
Thermal correction to Energy 0.119763 Eh
Thermal correction to Enthalpy 0.120707 Eh
Thermal correction to Gibbs Free Energy 0.080409 Eh
Sum of electronic and zero-point Energies -952.850502 Eh
Sum of electronic and thermal Energies -952.843267 Eh
Sum of electronic and thermal Enthalpies -952.842323 Eh
Sum of electronic and thermal Free Energies -952.882621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8762 0.0000 0.2279 3.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5036 -50.5108 -53.4708 -0.0001 -0.1135 -0.0001

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