GENERAL INFO

Title: 000285936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8OS2
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: -1028.10312663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7708 -0.0024 2.7667 2.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9297 -61.4379 -56.0289 -0.0294 3.8780 -0.0496

JOB |

Energies

Energy Value Units
SCF Done: -1028.10308098 Eh
Zero-point correction 0.116669 Eh
Thermal correction to Energy 0.124447 Eh
Thermal correction to Enthalpy 0.125391 Eh
Thermal correction to Gibbs Free Energy 0.084299 Eh
Sum of electronic and zero-point Energies -1027.986412 Eh
Sum of electronic and thermal Energies -1027.978634 Eh
Sum of electronic and thermal Enthalpies -1027.977690 Eh
Sum of electronic and thermal Free Energies -1028.018782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 -0.6037 2.8078 2.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4386 -58.7372 -56.1124 0.0315 0.0575 4.6321

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