GENERAL INFO

Title: 000217754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2OS
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: -894.120918963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1071 -0.1881 0.1062 1.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0898 -94.9877 -77.6045 9.0036 -0.1653 0.7920

JOB |

Energies

Energy Value Units
SCF Done: -894.120909342 Eh
Zero-point correction 0.193373 Eh
Thermal correction to Energy 0.205055 Eh
Thermal correction to Enthalpy 0.205999 Eh
Thermal correction to Gibbs Free Energy 0.155433 Eh
Sum of electronic and zero-point Energies -893.927536 Eh
Sum of electronic and thermal Energies -893.915854 Eh
Sum of electronic and thermal Enthalpies -893.914910 Eh
Sum of electronic and thermal Free Energies -893.965476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1218 -0.0741 0.0935 1.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8371 -96.5446 -77.6076 5.6464 0.1020 0.8756

Report data Creative Commons License
This HTML file Creative Commons License