GENERAL INFO

Title: 000235109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N4O3
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: -829.571272964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7691 6.4321 -3.3944 10.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6146 -104.5191 -96.4481 -18.2128 10.4386 -1.2448

JOB |

Energies

Energy Value Units
SCF Done: -829.571288416 Eh
Zero-point correction 0.177780 Eh
Thermal correction to Energy 0.191895 Eh
Thermal correction to Enthalpy 0.192839 Eh
Thermal correction to Gibbs Free Energy 0.134929 Eh
Sum of electronic and zero-point Energies -829.393508 Eh
Sum of electronic and thermal Energies -829.379393 Eh
Sum of electronic and thermal Enthalpies -829.378449 Eh
Sum of electronic and thermal Free Energies -829.436359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6251 7.4236 0.0026 10.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1755 -99.8524 -99.6419 18.7632 0.0422 0.0527

Report data Creative Commons License
This HTML file Creative Commons License