GENERAL INFO

Title: 000138463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -896.561219873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4684 -2.7032 -3.9848 6.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9648 -75.3196 -86.4031 -8.2889 -15.6399 -0.1996

JOB |

Energies

Energy Value Units
SCF Done: -896.561214907 Eh
Zero-point correction 0.165626 Eh
Thermal correction to Energy 0.178019 Eh
Thermal correction to Enthalpy 0.178963 Eh
Thermal correction to Gibbs Free Energy 0.125985 Eh
Sum of electronic and zero-point Energies -896.395589 Eh
Sum of electronic and thermal Energies -896.383196 Eh
Sum of electronic and thermal Enthalpies -896.382252 Eh
Sum of electronic and thermal Free Energies -896.435230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5755 -1.7255 4.3865 6.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7484 -76.7309 -83.7682 3.5111 -15.2851 -1.7220

Report data Creative Commons License
This HTML file Creative Commons License