GENERAL INFO

Title: 000143493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -745.453787531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0843 0.0138 -1.2934 1.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4991 -57.4297 -63.9074 3.5723 -2.9301 -1.9549

JOB |

Energies

Energy Value Units
SCF Done: -745.453810204 Eh
Zero-point correction 0.151030 Eh
Thermal correction to Energy 0.161756 Eh
Thermal correction to Enthalpy 0.162700 Eh
Thermal correction to Gibbs Free Energy 0.114254 Eh
Sum of electronic and zero-point Energies -745.302780 Eh
Sum of electronic and thermal Energies -745.292054 Eh
Sum of electronic and thermal Enthalpies -745.291110 Eh
Sum of electronic and thermal Free Energies -745.339556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1113 -0.2711 1.2627 1.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5077 -57.0248 -64.5584 -4.0090 2.3577 -0.5397

Report data Creative Commons License
This HTML file Creative Commons License