GENERAL INFO

Title: 000218110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O3
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: -737.367475846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9189 3.6298 -1.2672 6.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5266 -98.5706 -79.9238 -0.9261 -4.9696 -2.5037

JOB |

Energies

Energy Value Units
SCF Done: -737.367457573 Eh
Zero-point correction 0.176788 Eh
Thermal correction to Energy 0.190052 Eh
Thermal correction to Enthalpy 0.190997 Eh
Thermal correction to Gibbs Free Energy 0.133444 Eh
Sum of electronic and zero-point Energies -737.190670 Eh
Sum of electronic and thermal Energies -737.177405 Eh
Sum of electronic and thermal Enthalpies -737.176461 Eh
Sum of electronic and thermal Free Energies -737.234013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8227 -3.9606 -0.1702 6.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3475 -95.3511 -82.9057 -0.6034 4.5991 -7.6266

Report data Creative Commons License
This HTML file Creative Commons License