GENERAL INFO

Title: 000264660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O6
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: -923.293101999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8762 -2.9027 0.2240 3.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6807 -90.0842 -100.5075 7.3830 1.5171 4.1314

JOB |

Energies

Energy Value Units
SCF Done: -923.293117362 Eh
Zero-point correction 0.155972 Eh
Thermal correction to Energy 0.171979 Eh
Thermal correction to Enthalpy 0.172924 Eh
Thermal correction to Gibbs Free Energy 0.111554 Eh
Sum of electronic and zero-point Energies -923.137145 Eh
Sum of electronic and thermal Energies -923.121138 Eh
Sum of electronic and thermal Enthalpies -923.120194 Eh
Sum of electronic and thermal Free Energies -923.181564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8245 2.9438 -0.0401 3.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4913 -91.3424 -99.3884 7.6646 -1.6583 -5.2642

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