GENERAL INFO

Title: 000285127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N5O2
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: -732.207008567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3215 3.6291 0.7439 3.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9035 -79.9222 -85.0091 -11.7335 -2.1279 -1.7268

JOB |

Energies

Energy Value Units
SCF Done: -732.207021030 Eh
Zero-point correction 0.152296 Eh
Thermal correction to Energy 0.164617 Eh
Thermal correction to Enthalpy 0.165562 Eh
Thermal correction to Gibbs Free Energy 0.112339 Eh
Sum of electronic and zero-point Energies -732.054725 Eh
Sum of electronic and thermal Energies -732.042404 Eh
Sum of electronic and thermal Enthalpies -732.041459 Eh
Sum of electronic and thermal Free Energies -732.094682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4509 3.6059 0.7889 3.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9382 -80.9031 -85.1535 -13.6934 -2.9189 -1.9960

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