GENERAL INFO

Title: 000079327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 3 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: -1010.96890273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6401 -7.8467 0.0457 9.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0154 -97.3762 -89.3937 17.0491 -0.1482 0.0104

JOB |

Energies

Energy Value Units
SCF Done: -1010.96890374 Eh
Zero-point correction 0.195209 Eh
Thermal correction to Energy 0.209338 Eh
Thermal correction to Enthalpy 0.210282 Eh
Thermal correction to Gibbs Free Energy 0.152802 Eh
Sum of electronic and zero-point Energies -1010.773694 Eh
Sum of electronic and thermal Energies -1010.759566 Eh
Sum of electronic and thermal Enthalpies -1010.758621 Eh
Sum of electronic and thermal Free Energies -1010.816102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6766 7.8251 -0.0073 9.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6941 -96.3744 -89.3940 15.6349 0.0096 0.0112

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