GENERAL INFO

Title: 000287116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3O2
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: -584.954198233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1109 -5.8367 0.0164 7.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6354 -65.3923 -71.7678 -17.6806 0.0568 -0.0318

JOB |

Energies

Energy Value Units
SCF Done: -584.954202014 Eh
Zero-point correction 0.139558 Eh
Thermal correction to Energy 0.150119 Eh
Thermal correction to Enthalpy 0.151063 Eh
Thermal correction to Gibbs Free Energy 0.101534 Eh
Sum of electronic and zero-point Energies -584.814644 Eh
Sum of electronic and thermal Energies -584.804083 Eh
Sum of electronic and thermal Enthalpies -584.803139 Eh
Sum of electronic and thermal Free Energies -584.852668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9757 -5.9523 0.0227 7.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6063 -66.3904 -71.7678 -16.8562 0.0452 -0.0098

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