GENERAL INFO

Title: 000273270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5N3O3
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: -696.819606547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0868 -2.4605 0.8085 2.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8055 -74.8473 -79.0174 9.9090 -2.6654 1.1557

JOB |

Energies

Energy Value Units
SCF Done: -696.819608781 Eh
Zero-point correction 0.124126 Eh
Thermal correction to Energy 0.136130 Eh
Thermal correction to Enthalpy 0.137075 Eh
Thermal correction to Gibbs Free Energy 0.084278 Eh
Sum of electronic and zero-point Energies -696.695483 Eh
Sum of electronic and thermal Energies -696.683478 Eh
Sum of electronic and thermal Enthalpies -696.682534 Eh
Sum of electronic and thermal Free Energies -696.735330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1212 -2.4124 -0.9011 2.8087

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2509 -74.4698 -79.0924 -9.2174 -2.9865 -0.9245

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