GENERAL INFO

Title: 000089682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57895
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: -972.926337163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2141 -0.5046 4.4939 7.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6779 -86.8473 -91.9644 -5.9215 5.8694 -6.3423

JOB |

Energies

Energy Value Units
SCF Done: -972.926381179 Eh
Zero-point correction 0.192451 Eh
Thermal correction to Energy 0.205595 Eh
Thermal correction to Enthalpy 0.206539 Eh
Thermal correction to Gibbs Free Energy 0.151750 Eh
Sum of electronic and zero-point Energies -972.733930 Eh
Sum of electronic and thermal Energies -972.720786 Eh
Sum of electronic and thermal Enthalpies -972.719842 Eh
Sum of electronic and thermal Free Energies -972.774631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3195 -1.6579 4.0475 7.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0301 -93.0493 -85.2773 -3.4847 -6.9303 5.0064

Report data Creative Commons License
This HTML file Creative Commons License