GENERAL INFO

Title: 000070647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -935.845381981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2245 -5.7193 -1.6036 7.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7019 -83.3280 -93.6086 15.5935 4.4209 0.7001

JOB |

Energies

Energy Value Units
SCF Done: -935.845392723 Eh
Zero-point correction 0.196436 Eh
Thermal correction to Energy 0.209153 Eh
Thermal correction to Enthalpy 0.210098 Eh
Thermal correction to Gibbs Free Energy 0.157070 Eh
Sum of electronic and zero-point Energies -935.648957 Eh
Sum of electronic and thermal Energies -935.636239 Eh
Sum of electronic and thermal Enthalpies -935.635295 Eh
Sum of electronic and thermal Free Energies -935.688323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5606 5.4306 -1.6845 7.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5300 -81.3132 -93.1707 14.0722 -4.7139 -1.9751

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