GENERAL INFO

Title: 000138962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71648
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: -666.979753276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4782 -2.6638 0.2551 5.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4932 -47.4203 -49.2690 2.1386 0.1802 -0.0183

JOB |

Energies

Energy Value Units
SCF Done: -666.979756722 Eh
Zero-point correction 0.097048 Eh
Thermal correction to Energy 0.103904 Eh
Thermal correction to Enthalpy 0.104848 Eh
Thermal correction to Gibbs Free Energy 0.065863 Eh
Sum of electronic and zero-point Energies -666.882709 Eh
Sum of electronic and thermal Energies -666.875853 Eh
Sum of electronic and thermal Enthalpies -666.874909 Eh
Sum of electronic and thermal Free Energies -666.913894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4370 2.6878 -0.5505 5.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9517 -46.3597 -49.2719 -1.4320 0.1390 -0.1735

Report data Creative Commons License
This HTML file Creative Commons License