GENERAL INFO

Title: 000264908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O4
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: -773.117952382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1421 2.5744 1.3675 5.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7440 -88.0302 -88.0096 11.1245 2.7918 8.1499

JOB |

Energies

Energy Value Units
SCF Done: -773.117962117 Eh
Zero-point correction 0.148355 Eh
Thermal correction to Energy 0.162053 Eh
Thermal correction to Enthalpy 0.162997 Eh
Thermal correction to Gibbs Free Energy 0.106758 Eh
Sum of electronic and zero-point Energies -772.969607 Eh
Sum of electronic and thermal Energies -772.955909 Eh
Sum of electronic and thermal Enthalpies -772.954965 Eh
Sum of electronic and thermal Free Energies -773.011204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1042 2.6968 1.2398 5.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6765 -88.2711 -88.0619 11.1206 2.7310 8.4074

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