GENERAL INFO

Title: 000241581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O
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: -417.622175039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4689 4.1752 1.1958 4.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1172 -55.5047 -47.3052 -4.6316 5.1683 -1.3067

JOB |

Energies

Energy Value Units
SCF Done: -417.622164301 Eh
Zero-point correction 0.133898 Eh
Thermal correction to Energy 0.142566 Eh
Thermal correction to Enthalpy 0.143510 Eh
Thermal correction to Gibbs Free Energy 0.100494 Eh
Sum of electronic and zero-point Energies -417.488267 Eh
Sum of electronic and thermal Energies -417.479598 Eh
Sum of electronic and thermal Enthalpies -417.478654 Eh
Sum of electronic and thermal Free Energies -417.521670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8060 3.9620 1.4348 4.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9189 -56.9897 -47.6237 -6.1403 5.3661 -1.3216

Report data Creative Commons License
This HTML file Creative Commons License