GENERAL INFO

Title: 000265874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7N5O4
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: -958.589169782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2083 -1.7187 0.0207 6.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0273 -108.8843 -107.7202 -34.9001 0.5754 0.0586

JOB |

Energies

Energy Value Units
SCF Done: -958.589172900 Eh
Zero-point correction 0.171703 Eh
Thermal correction to Energy 0.187615 Eh
Thermal correction to Enthalpy 0.188559 Eh
Thermal correction to Gibbs Free Energy 0.125526 Eh
Sum of electronic and zero-point Energies -958.417470 Eh
Sum of electronic and thermal Energies -958.401558 Eh
Sum of electronic and thermal Enthalpies -958.400614 Eh
Sum of electronic and thermal Free Energies -958.463647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1982 -1.7548 0.0027 6.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3570 -108.5278 -107.7187 -34.7996 -0.0020 -0.0003

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