GENERAL INFO

Title: 000190238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 1 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: -1026.92648852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1734 1.3585 0.0965 5.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8896 -58.2059 -56.1527 -0.0127 -0.2821 -0.3839

JOB |

Energies

Energy Value Units
SCF Done: -1026.92650727 Eh
Zero-point correction 0.093582 Eh
Thermal correction to Energy 0.101198 Eh
Thermal correction to Enthalpy 0.102142 Eh
Thermal correction to Gibbs Free Energy 0.061179 Eh
Sum of electronic and zero-point Energies -1026.832926 Eh
Sum of electronic and thermal Energies -1026.825309 Eh
Sum of electronic and thermal Enthalpies -1026.824365 Eh
Sum of electronic and thermal Free Energies -1026.865328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8967 2.1515 -0.1135 5.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4573 -58.3619 -56.1238 -0.2585 -0.3123 0.2701

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