GENERAL INFO

Title: 000252115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154535
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: -623.005823836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3941 -2.2128 0.1317 2.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3878 -83.3395 -67.8945 -12.9634 -6.0936 0.7170

JOB |

Energies

Energy Value Units
SCF Done: -623.005815319 Eh
Zero-point correction 0.146222 Eh
Thermal correction to Energy 0.156614 Eh
Thermal correction to Enthalpy 0.157558 Eh
Thermal correction to Gibbs Free Energy 0.108554 Eh
Sum of electronic and zero-point Energies -622.859594 Eh
Sum of electronic and thermal Energies -622.849201 Eh
Sum of electronic and thermal Enthalpies -622.848257 Eh
Sum of electronic and thermal Free Energies -622.897261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3729 -2.1304 0.6260 2.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4391 -81.9720 -69.0284 -14.1673 -3.2015 3.8021

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