GENERAL INFO

Title: 000137939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -591.738999438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6353 1.6131 0.0005 2.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6740 -41.4408 -46.9035 -2.8665 0.0022 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -591.738999587 Eh
Zero-point correction 0.088301 Eh
Thermal correction to Energy 0.096232 Eh
Thermal correction to Enthalpy 0.097176 Eh
Thermal correction to Gibbs Free Energy 0.055122 Eh
Sum of electronic and zero-point Energies -591.650698 Eh
Sum of electronic and thermal Energies -591.642768 Eh
Sum of electronic and thermal Enthalpies -591.641824 Eh
Sum of electronic and thermal Free Energies -591.683877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6052 1.6430 -0.0005 2.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3938 -41.1502 -46.9035 2.2536 0.0024 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License