GENERAL INFO

Title: 000296583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O5
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: -870.362496947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2124 -1.9498 0.0546 8.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6904 -115.1409 -88.3855 -1.4750 -0.0368 0.5854

JOB |

Energies

Energy Value Units
SCF Done: -870.362494858 Eh
Zero-point correction 0.173689 Eh
Thermal correction to Energy 0.186691 Eh
Thermal correction to Enthalpy 0.187635 Eh
Thermal correction to Gibbs Free Energy 0.132427 Eh
Sum of electronic and zero-point Energies -870.188806 Eh
Sum of electronic and thermal Energies -870.175804 Eh
Sum of electronic and thermal Enthalpies -870.174859 Eh
Sum of electronic and thermal Free Energies -870.230068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2082 1.9685 0.0065 8.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3473 -115.0799 -88.3741 1.3488 0.0257 -0.1881

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