GENERAL INFO

Title: 000074501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -821.598965044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3279 3.8274 -0.6833 5.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0824 -66.9727 -75.5167 -2.3848 -0.2162 -1.0621

JOB |

Energies

Energy Value Units
SCF Done: -821.598976740 Eh
Zero-point correction 0.163494 Eh
Thermal correction to Energy 0.174846 Eh
Thermal correction to Enthalpy 0.175790 Eh
Thermal correction to Gibbs Free Energy 0.125568 Eh
Sum of electronic and zero-point Energies -821.435483 Eh
Sum of electronic and thermal Energies -821.424131 Eh
Sum of electronic and thermal Enthalpies -821.423186 Eh
Sum of electronic and thermal Free Energies -821.473409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2402 3.9612 0.0020 5.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0968 -66.5773 -75.7107 -3.6934 -0.0055 -0.0020

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