GENERAL INFO

Title: 000081751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 2 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: -1099.11704539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.7818 -0.0371 1.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9752 -70.3479 -67.2242 0.0023 -0.0072 0.0899

JOB |

Energies

Energy Value Units
SCF Done: -1099.11704615 Eh
Zero-point correction 0.101629 Eh
Thermal correction to Energy 0.112861 Eh
Thermal correction to Enthalpy 0.113806 Eh
Thermal correction to Gibbs Free Energy 0.061156 Eh
Sum of electronic and zero-point Energies -1099.015417 Eh
Sum of electronic and thermal Energies -1099.004185 Eh
Sum of electronic and thermal Enthalpies -1099.003241 Eh
Sum of electronic and thermal Free Energies -1099.055890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.7822 0.0079 1.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9752 -71.2546 -67.2218 0.0002 0.0023 0.0077

Report data Creative Commons License
This HTML file Creative Commons License