GENERAL INFO

Title: 000123375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91400
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: -896.733097311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4786 3.4312 0.2070 3.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8222 -86.1117 -71.4115 5.2877 -0.7647 -1.5681

JOB |

Energies

Energy Value Units
SCF Done: -896.733105313 Eh
Zero-point correction 0.167731 Eh
Thermal correction to Energy 0.180326 Eh
Thermal correction to Enthalpy 0.181270 Eh
Thermal correction to Gibbs Free Energy 0.124898 Eh
Sum of electronic and zero-point Energies -896.565374 Eh
Sum of electronic and thermal Energies -896.552780 Eh
Sum of electronic and thermal Enthalpies -896.551835 Eh
Sum of electronic and thermal Free Energies -896.608208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4614 3.0700 1.5525 3.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5824 -82.1565 -74.7974 4.3828 1.0713 -6.2200

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