GENERAL INFO

Title: 000236568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N2OS
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: -776.367658875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8233 -2.0409 0.0368 4.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7589 -54.7172 -59.9887 -8.2265 0.2070 -3.4599

JOB |

Energies

Energy Value Units
SCF Done: -776.367626920 Eh
Zero-point correction 0.108501 Eh
Thermal correction to Energy 0.116803 Eh
Thermal correction to Enthalpy 0.117747 Eh
Thermal correction to Gibbs Free Energy 0.074301 Eh
Sum of electronic and zero-point Energies -776.259126 Eh
Sum of electronic and thermal Energies -776.250824 Eh
Sum of electronic and thermal Enthalpies -776.249880 Eh
Sum of electronic and thermal Free Energies -776.293326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0053 1.5283 0.6375 4.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9333 -51.8204 -61.4972 5.7888 2.8173 -2.6314

Report data Creative Commons License
This HTML file Creative Commons License