GENERAL INFO

Title: 000270017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173976
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: -692.944495800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2376 2.5810 0.0009 2.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0367 -73.4196 -79.6810 -6.6397 -0.0034 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -692.944495635 Eh
Zero-point correction 0.124606 Eh
Thermal correction to Energy 0.135391 Eh
Thermal correction to Enthalpy 0.136335 Eh
Thermal correction to Gibbs Free Energy 0.085757 Eh
Sum of electronic and zero-point Energies -692.819890 Eh
Sum of electronic and thermal Energies -692.809104 Eh
Sum of electronic and thermal Enthalpies -692.808160 Eh
Sum of electronic and thermal Free Energies -692.858739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2334 2.5813 0.0009 2.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0500 -73.4514 -79.6810 -6.9269 -0.0035 0.0024

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