GENERAL INFO

Title: 000140443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -594.201509417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1433 1.2223 1.0636 1.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6708 -48.2192 -45.4098 0.6570 0.0366 1.2715

JOB |

Energies

Energy Value Units
SCF Done: -594.201526698 Eh
Zero-point correction 0.134795 Eh
Thermal correction to Energy 0.143269 Eh
Thermal correction to Enthalpy 0.144213 Eh
Thermal correction to Gibbs Free Energy 0.101517 Eh
Sum of electronic and zero-point Energies -594.066732 Eh
Sum of electronic and thermal Energies -594.058258 Eh
Sum of electronic and thermal Enthalpies -594.057314 Eh
Sum of electronic and thermal Free Energies -594.100010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1963 1.3019 0.8977 1.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7974 -47.5514 -45.6233 0.8835 -0.2605 1.7896

Report data Creative Commons License
This HTML file Creative Commons License