GENERAL INFO

Title: 000250720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O2
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: -622.912346485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3665 5.6246 -0.0011 8.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1489 -73.8756 -75.5980 -5.0824 0.0015 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -622.912290811 Eh
Zero-point correction 0.144452 Eh
Thermal correction to Energy 0.154631 Eh
Thermal correction to Enthalpy 0.155575 Eh
Thermal correction to Gibbs Free Energy 0.108643 Eh
Sum of electronic and zero-point Energies -622.767839 Eh
Sum of electronic and thermal Energies -622.757660 Eh
Sum of electronic and thermal Enthalpies -622.756716 Eh
Sum of electronic and thermal Free Energies -622.803648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7086 -6.2914 0.0003 8.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4778 -75.5604 -75.5971 5.8244 -0.0019 -0.0004

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