GENERAL INFO

Title: 000139368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71423
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: -591.738127699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6452 -1.5940 0.4222 1.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8832 -41.5256 -46.5986 -4.9745 0.5235 -0.8439

JOB |

Energies

Energy Value Units
SCF Done: -591.738120268 Eh
Zero-point correction 0.089138 Eh
Thermal correction to Energy 0.097113 Eh
Thermal correction to Enthalpy 0.098058 Eh
Thermal correction to Gibbs Free Energy 0.055807 Eh
Sum of electronic and zero-point Energies -591.648982 Eh
Sum of electronic and thermal Energies -591.641007 Eh
Sum of electronic and thermal Enthalpies -591.640063 Eh
Sum of electronic and thermal Free Energies -591.682313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5818 1.6723 0.0122 1.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7297 -40.8459 -46.7171 -4.5423 0.0068 -0.0471

Report data Creative Commons License
This HTML file Creative Commons License