GENERAL INFO

Title: 000289051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O3
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: -644.049722186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8125 0.5013 -0.8872 2.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5818 -83.7243 -71.5512 -10.5170 -3.3941 -4.8720

JOB |

Energies

Energy Value Units
SCF Done: -644.049745402 Eh
Zero-point correction 0.154830 Eh
Thermal correction to Energy 0.166161 Eh
Thermal correction to Enthalpy 0.167105 Eh
Thermal correction to Gibbs Free Energy 0.116814 Eh
Sum of electronic and zero-point Energies -643.894915 Eh
Sum of electronic and thermal Energies -643.883584 Eh
Sum of electronic and thermal Enthalpies -643.882640 Eh
Sum of electronic and thermal Free Energies -643.932931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7901 -0.1989 1.0611 2.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1487 -83.5354 -71.8257 9.5807 4.0339 -4.9036

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