GENERAL INFO

Title: 000290707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O3
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: -700.502423893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1055 -5.7618 -0.0174 9.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7004 -92.7536 -81.9755 6.5830 0.0022 0.0276

JOB |

Energies

Energy Value Units
SCF Done: -700.502415618 Eh
Zero-point correction 0.189691 Eh
Thermal correction to Energy 0.202103 Eh
Thermal correction to Enthalpy 0.203048 Eh
Thermal correction to Gibbs Free Energy 0.150686 Eh
Sum of electronic and zero-point Energies -700.312725 Eh
Sum of electronic and thermal Energies -700.300312 Eh
Sum of electronic and thermal Enthalpies -700.299368 Eh
Sum of electronic and thermal Free Energies -700.351730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5023 5.2350 0.0174 9.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8536 -92.3457 -81.9755 -8.7476 0.0054 0.0306

Report data Creative Commons License
This HTML file Creative Commons License