GENERAL INFO

Title: 000285425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179287
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: -623.012912208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4208 -0.1974 0.7492 4.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7961 -79.0938 -76.2240 -7.3789 5.7227 3.7793

JOB |

Energies

Energy Value Units
SCF Done: -623.012905540 Eh
Zero-point correction 0.146526 Eh
Thermal correction to Energy 0.156693 Eh
Thermal correction to Enthalpy 0.157637 Eh
Thermal correction to Gibbs Free Energy 0.109762 Eh
Sum of electronic and zero-point Energies -622.866380 Eh
Sum of electronic and thermal Energies -622.856213 Eh
Sum of electronic and thermal Enthalpies -622.855268 Eh
Sum of electronic and thermal Free Energies -622.903144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3938 0.7839 0.4739 4.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3188 -82.5184 -74.0506 -8.0949 -3.3555 -2.0797

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