GENERAL INFO

Title: 000282480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O
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: -455.610760535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9426 1.2105 0.0788 6.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7380 -67.4865 -59.5156 -0.7557 2.8418 2.3229

JOB |

Energies

Energy Value Units
SCF Done: -455.610793483 Eh
Zero-point correction 0.134670 Eh
Thermal correction to Energy 0.146018 Eh
Thermal correction to Enthalpy 0.146962 Eh
Thermal correction to Gibbs Free Energy 0.097680 Eh
Sum of electronic and zero-point Energies -455.476124 Eh
Sum of electronic and thermal Energies -455.464775 Eh
Sum of electronic and thermal Enthalpies -455.463831 Eh
Sum of electronic and thermal Free Energies -455.513114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9246 -0.9907 0.8385 6.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4329 -68.1739 -58.7830 -2.3607 -1.2241 0.4536

Report data Creative Commons License
This HTML file Creative Commons License