GENERAL INFO

Title: 000070361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 5 O 3
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: -768.258852134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0242 6.7094 -0.0015 7.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5039 -96.8836 -84.6670 -25.1716 -0.0018 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -768.258843819 Eh
Zero-point correction 0.130853 Eh
Thermal correction to Energy 0.143117 Eh
Thermal correction to Enthalpy 0.144061 Eh
Thermal correction to Gibbs Free Energy 0.091349 Eh
Sum of electronic and zero-point Energies -768.127991 Eh
Sum of electronic and thermal Energies -768.115727 Eh
Sum of electronic and thermal Enthalpies -768.114783 Eh
Sum of electronic and thermal Free Energies -768.167494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1682 -6.6208 0.0015 7.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5549 -97.8149 -84.6669 24.2661 0.0010 0.0012

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