GENERAL INFO

Title: 000285163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5N5O2
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: -692.965515163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4691 2.2904 0.0000 5.9293

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2701 -78.7360 -79.8033 -12.0451 0.0024 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -692.965514315 Eh
Zero-point correction 0.126238 Eh
Thermal correction to Energy 0.136898 Eh
Thermal correction to Enthalpy 0.137843 Eh
Thermal correction to Gibbs Free Energy 0.088263 Eh
Sum of electronic and zero-point Energies -692.839276 Eh
Sum of electronic and thermal Energies -692.828616 Eh
Sum of electronic and thermal Enthalpies -692.827672 Eh
Sum of electronic and thermal Free Energies -692.877251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4866 2.2483 0.0000 5.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6380 -78.9646 -79.8033 12.1790 0.0022 -0.0013

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