GENERAL INFO

Title: 000275117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O3
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: -698.004128668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0438 6.3682 -0.0040 8.1236

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9015 -76.5012 -81.5440 -17.5146 -0.0172 0.0082

JOB |

Energies

Energy Value Units
SCF Done: -698.004126365 Eh
Zero-point correction 0.146317 Eh
Thermal correction to Energy 0.158538 Eh
Thermal correction to Enthalpy 0.159482 Eh
Thermal correction to Gibbs Free Energy 0.106283 Eh
Sum of electronic and zero-point Energies -697.857809 Eh
Sum of electronic and thermal Energies -697.845588 Eh
Sum of electronic and thermal Enthalpies -697.844644 Eh
Sum of electronic and thermal Free Energies -697.897843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0845 6.3357 0.0026 8.1236

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9773 -76.6600 -81.5440 17.5085 -0.0213 -0.0066

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