GENERAL INFO

Title: 000248911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150203
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: -773.219880464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8151 -0.6859 1.8182 2.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7223 -82.7585 -89.3758 22.0395 -29.7365 -1.6992

JOB |

Energies

Energy Value Units
SCF Done: -773.219902660 Eh
Zero-point correction 0.152287 Eh
Thermal correction to Energy 0.165752 Eh
Thermal correction to Enthalpy 0.166696 Eh
Thermal correction to Gibbs Free Energy 0.109802 Eh
Sum of electronic and zero-point Energies -773.067615 Eh
Sum of electronic and thermal Energies -773.054151 Eh
Sum of electronic and thermal Enthalpies -773.053207 Eh
Sum of electronic and thermal Free Energies -773.110101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9959 -1.8023 -0.4484 2.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2055 -79.0130 -87.0515 -34.5951 1.2153 -2.4959

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