GENERAL INFO

Title: 000020373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -973.040637234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8051 1.2119 -1.4596 2.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3906 -87.6748 -80.1937 -9.5382 1.0769 -1.0011

JOB |

Energies

Energy Value Units
SCF Done: -973.040614932 Eh
Zero-point correction 0.194912 Eh
Thermal correction to Energy 0.207942 Eh
Thermal correction to Enthalpy 0.208886 Eh
Thermal correction to Gibbs Free Energy 0.153908 Eh
Sum of electronic and zero-point Energies -972.845703 Eh
Sum of electronic and thermal Energies -972.832673 Eh
Sum of electronic and thermal Enthalpies -972.831728 Eh
Sum of electronic and thermal Free Energies -972.886707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6739 1.1303 -1.6658 2.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8253 -88.8269 -79.8514 -8.8409 2.1761 0.1855

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