GENERAL INFO

Title: 000080328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 1 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: -782.298107732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1532 -3.3560 -1.8683 4.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4573 -66.1061 -68.6445 3.3752 0.7265 0.0098

JOB |

Energies

Energy Value Units
SCF Done: -782.298128392 Eh
Zero-point correction 0.136132 Eh
Thermal correction to Energy 0.145390 Eh
Thermal correction to Enthalpy 0.146335 Eh
Thermal correction to Gibbs Free Energy 0.100418 Eh
Sum of electronic and zero-point Energies -782.161997 Eh
Sum of electronic and thermal Energies -782.152738 Eh
Sum of electronic and thermal Enthalpies -782.151794 Eh
Sum of electronic and thermal Free Energies -782.197710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8982 3.9084 0.0211 4.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2701 -66.0225 -68.1650 -3.0285 -0.0126 -0.0660

Report data Creative Commons License
This HTML file Creative Commons License