GENERAL INFO

Title: 000223580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131691
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: -952.952308349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6847 4.1142 1.8853 4.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9245 -57.9684 -52.8256 -0.8648 -0.5304 -1.4928

JOB |

Energies

Energy Value Units
SCF Done: -952.952250867 Eh
Zero-point correction 0.110163 Eh
Thermal correction to Energy 0.118473 Eh
Thermal correction to Enthalpy 0.119417 Eh
Thermal correction to Gibbs Free Energy 0.076635 Eh
Sum of electronic and zero-point Energies -952.842088 Eh
Sum of electronic and thermal Energies -952.833778 Eh
Sum of electronic and thermal Enthalpies -952.832834 Eh
Sum of electronic and thermal Free Energies -952.875616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4838 2.8808 0.7153 4.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5770 -53.1104 -52.3838 1.6994 -0.6684 0.0921

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