GENERAL INFO

Title: 000298759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187236
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: -923.416935234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8318 0.1960 -0.0001 2.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2923 -115.1270 -94.7660 -24.2820 0.0025 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -923.416925548 Eh
Zero-point correction 0.158987 Eh
Thermal correction to Energy 0.174407 Eh
Thermal correction to Enthalpy 0.175351 Eh
Thermal correction to Gibbs Free Energy 0.114292 Eh
Sum of electronic and zero-point Energies -923.257939 Eh
Sum of electronic and thermal Energies -923.242519 Eh
Sum of electronic and thermal Enthalpies -923.241575 Eh
Sum of electronic and thermal Free Energies -923.302634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8145 0.3696 -0.0001 2.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8478 -117.9974 -94.7654 -22.7430 0.0028 -0.0012

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