GENERAL INFO

Title: 000145807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 O 2
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: -622.884034356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2254 4.2793 -0.2248 6.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2268 -70.0760 -75.7507 5.8675 -0.2834 -0.2883

JOB |

Energies

Energy Value Units
SCF Done: -622.884040789 Eh
Zero-point correction 0.144244 Eh
Thermal correction to Energy 0.154792 Eh
Thermal correction to Enthalpy 0.155736 Eh
Thermal correction to Gibbs Free Energy 0.106688 Eh
Sum of electronic and zero-point Energies -622.739797 Eh
Sum of electronic and thermal Energies -622.729249 Eh
Sum of electronic and thermal Enthalpies -622.728305 Eh
Sum of electronic and thermal Free Energies -622.777353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1871 4.3314 0.0012 6.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2121 -70.5385 -75.7654 -5.8160 -0.0135 0.0126

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