GENERAL INFO

Title: 000010451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7582
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: -952.961313278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 2.0379 1.5807 2.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8124 -47.5702 -52.9782 0.0000 -0.0003 -1.0968

JOB |

Energies

Energy Value Units
SCF Done: -952.961298377 Eh
Zero-point correction 0.113211 Eh
Thermal correction to Energy 0.119768 Eh
Thermal correction to Enthalpy 0.120712 Eh
Thermal correction to Gibbs Free Energy 0.082451 Eh
Sum of electronic and zero-point Energies -952.848087 Eh
Sum of electronic and thermal Energies -952.841530 Eh
Sum of electronic and thermal Enthalpies -952.840586 Eh
Sum of electronic and thermal Free Energies -952.878847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.1005 1.4965 2.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8123 -46.8228 -52.7357 0.0000 0.0000 -0.9103

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