GENERAL INFO

Title: 000143754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -666.947397122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6837 -1.8677 0.0002 1.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2888 -47.6538 -52.3892 -4.8750 0.0014 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -666.947382511 Eh
Zero-point correction 0.093539 Eh
Thermal correction to Energy 0.100296 Eh
Thermal correction to Enthalpy 0.101240 Eh
Thermal correction to Gibbs Free Energy 0.062294 Eh
Sum of electronic and zero-point Energies -666.853844 Eh
Sum of electronic and thermal Energies -666.847086 Eh
Sum of electronic and thermal Enthalpies -666.846142 Eh
Sum of electronic and thermal Free Energies -666.885089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8143 1.8146 -0.0002 1.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3958 -46.5730 -52.3891 4.6433 -0.0011 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License