GENERAL INFO

Title: 000066897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 2 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: -896.747593378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1192 1.0436 -2.7236 2.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3843 -73.6257 -83.5917 2.9782 -7.8044 4.0949

JOB |

Energies

Energy Value Units
SCF Done: -896.747573203 Eh
Zero-point correction 0.168327 Eh
Thermal correction to Energy 0.180524 Eh
Thermal correction to Enthalpy 0.181469 Eh
Thermal correction to Gibbs Free Energy 0.125814 Eh
Sum of electronic and zero-point Energies -896.579246 Eh
Sum of electronic and thermal Energies -896.567049 Eh
Sum of electronic and thermal Enthalpies -896.566105 Eh
Sum of electronic and thermal Free Energies -896.621759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1154 0.3517 -2.8955 2.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3057 -72.3083 -84.7936 0.8493 -7.5217 1.3542

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