GENERAL INFO

Title: 000259378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N3O2
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: -660.903198582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8239 0.0016 -0.6966 3.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5357 -77.6893 -86.0369 0.0087 -7.5528 0.0216

JOB |

Energies

Energy Value Units
SCF Done: -660.903197570 Eh
Zero-point correction 0.148688 Eh
Thermal correction to Energy 0.159511 Eh
Thermal correction to Enthalpy 0.160456 Eh
Thermal correction to Gibbs Free Energy 0.111426 Eh
Sum of electronic and zero-point Energies -660.754510 Eh
Sum of electronic and thermal Energies -660.743686 Eh
Sum of electronic and thermal Enthalpies -660.742742 Eh
Sum of electronic and thermal Free Energies -660.791772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8211 0.0018 0.7118 3.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8113 -77.6893 -86.0775 0.0106 -7.3571 -0.0012

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