GENERAL INFO

Title: 000274278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O4
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: -719.097253227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4093 2.5121 -0.0012 4.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7652 -99.5443 -81.4024 10.2314 -0.0017 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -719.097244248 Eh
Zero-point correction 0.157585 Eh
Thermal correction to Energy 0.170149 Eh
Thermal correction to Enthalpy 0.171094 Eh
Thermal correction to Gibbs Free Energy 0.118144 Eh
Sum of electronic and zero-point Energies -718.939659 Eh
Sum of electronic and thermal Energies -718.927095 Eh
Sum of electronic and thermal Enthalpies -718.926151 Eh
Sum of electronic and thermal Free Energies -718.979100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4532 -2.4516 0.0012 4.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5604 -100.0017 -81.4024 -9.5018 0.0013 -0.0016

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