GENERAL INFO

Title: 000136884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 S 2
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: -988.597493123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1835 -0.0003 0.0002 4.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6483 -46.2804 -58.4468 -0.0011 0.0017 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -988.597493124 Eh
Zero-point correction 0.073274 Eh
Thermal correction to Energy 0.079512 Eh
Thermal correction to Enthalpy 0.080456 Eh
Thermal correction to Gibbs Free Energy 0.042123 Eh
Sum of electronic and zero-point Energies -988.524219 Eh
Sum of electronic and thermal Energies -988.517981 Eh
Sum of electronic and thermal Enthalpies -988.517037 Eh
Sum of electronic and thermal Free Energies -988.555370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1835 0.0000 0.0002 4.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1678 -46.2804 -58.4468 0.0000 -0.0002 0.0002

Report data Creative Commons License
This HTML file Creative Commons License