GENERAL INFO

Title: 000238654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N3O7
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: -1036.62315274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8401 -2.8381 -1.0096 4.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3470 -124.3209 -109.4881 8.3635 2.7605 -10.0009

JOB |

Energies

Energy Value Units
SCF Done: -1036.62314754 Eh
Zero-point correction 0.168414 Eh
Thermal correction to Energy 0.185755 Eh
Thermal correction to Enthalpy 0.186700 Eh
Thermal correction to Gibbs Free Energy 0.117067 Eh
Sum of electronic and zero-point Energies -1036.454733 Eh
Sum of electronic and thermal Energies -1036.437392 Eh
Sum of electronic and thermal Enthalpies -1036.436448 Eh
Sum of electronic and thermal Free Energies -1036.506081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2552 2.3773 -0.2556 4.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1065 -132.2906 -104.5186 -8.2646 1.2968 -0.1569

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