GENERAL INFO

Title: 000141822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 1 S 1
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: -706.223392159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6644 3.8097 -0.0002 3.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0709 -59.0030 -55.5719 -0.1411 -0.0005 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -706.223371991 Eh
Zero-point correction 0.123787 Eh
Thermal correction to Energy 0.132242 Eh
Thermal correction to Enthalpy 0.133186 Eh
Thermal correction to Gibbs Free Energy 0.090811 Eh
Sum of electronic and zero-point Energies -706.099585 Eh
Sum of electronic and thermal Energies -706.091130 Eh
Sum of electronic and thermal Enthalpies -706.090186 Eh
Sum of electronic and thermal Free Energies -706.132561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5329 -3.5504 -0.0002 3.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9295 -58.3440 -55.5717 -0.7989 0.0002 -0.0013

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