GENERAL INFO

Title: 000109435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85318
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: -973.058312888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0137 -1.3190 -0.4575 1.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8347 -86.3007 -84.0660 0.0879 2.1281 0.2597

JOB |

Energies

Energy Value Units
SCF Done: -973.058290352 Eh
Zero-point correction 0.192241 Eh
Thermal correction to Energy 0.206530 Eh
Thermal correction to Enthalpy 0.207474 Eh
Thermal correction to Gibbs Free Energy 0.150031 Eh
Sum of electronic and zero-point Energies -972.866050 Eh
Sum of electronic and thermal Energies -972.851760 Eh
Sum of electronic and thermal Enthalpies -972.850816 Eh
Sum of electronic and thermal Free Energies -972.908260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0732 -0.4489 -1.3205 1.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6471 -84.5880 -86.6028 1.1688 -0.4164 -0.2805

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