GENERAL INFO

Title: 000285130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178270
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: -732.218307961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1997 -6.1213 0.0001 6.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1375 -93.2876 -85.8829 3.5557 -0.0007 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -732.218308272 Eh
Zero-point correction 0.153420 Eh
Thermal correction to Energy 0.164792 Eh
Thermal correction to Enthalpy 0.165737 Eh
Thermal correction to Gibbs Free Energy 0.115142 Eh
Sum of electronic and zero-point Energies -732.064888 Eh
Sum of electronic and thermal Energies -732.053516 Eh
Sum of electronic and thermal Enthalpies -732.052572 Eh
Sum of electronic and thermal Free Energies -732.103166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1623 6.1407 0.0001 6.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7376 -93.1212 -85.8829 3.0502 0.0006 0.0007

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