GENERAL INFO

Title: 000244797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O4
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: -720.356250186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5639 5.6374 -5.6150 8.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9275 -86.0395 -83.0496 15.2254 -14.8695 4.1565

JOB |

Energies

Energy Value Units
SCF Done: -720.356253550 Eh
Zero-point correction 0.177484 Eh
Thermal correction to Energy 0.191903 Eh
Thermal correction to Enthalpy 0.192848 Eh
Thermal correction to Gibbs Free Energy 0.133541 Eh
Sum of electronic and zero-point Energies -720.178770 Eh
Sum of electronic and thermal Energies -720.164350 Eh
Sum of electronic and thermal Enthalpies -720.163406 Eh
Sum of electronic and thermal Free Energies -720.222713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3885 7.5264 -0.3178 8.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7626 -77.8904 -80.3959 -18.3818 0.6519 -0.1558

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