GENERAL INFO

Title: 000267173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O7
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: -998.422820847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6561 -0.1281 1.7896 3.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7915 -124.9108 -100.1500 -0.4923 2.3917 -1.1956

JOB |

Energies

Energy Value Units
SCF Done: -998.422832577 Eh
Zero-point correction 0.160440 Eh
Thermal correction to Energy 0.177226 Eh
Thermal correction to Enthalpy 0.178170 Eh
Thermal correction to Gibbs Free Energy 0.113783 Eh
Sum of electronic and zero-point Energies -998.262393 Eh
Sum of electronic and thermal Energies -998.245607 Eh
Sum of electronic and thermal Enthalpies -998.244662 Eh
Sum of electronic and thermal Free Energies -998.309050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7516 0.0300 1.6434 3.2051

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7188 -124.9792 -100.5937 -0.1656 2.8648 0.1177

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