GENERAL INFO

Title: 000253765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8OS
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: -668.088398062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4301 -2.2542 0.2151 2.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9220 -46.6915 -52.6989 -7.0844 -4.2215 0.0563

JOB |

Energies

Energy Value Units
SCF Done: -668.088375322 Eh
Zero-point correction 0.116248 Eh
Thermal correction to Energy 0.125265 Eh
Thermal correction to Enthalpy 0.126209 Eh
Thermal correction to Gibbs Free Energy 0.080760 Eh
Sum of electronic and zero-point Energies -667.972127 Eh
Sum of electronic and thermal Energies -667.963110 Eh
Sum of electronic and thermal Enthalpies -667.962166 Eh
Sum of electronic and thermal Free Energies -668.007615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1557 0.7218 2.3057 2.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5690 -52.4898 -48.1744 -6.8615 -4.6280 0.9265

Report data Creative Commons License
This HTML file Creative Commons License