GENERAL INFO

Title: 000226280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146794
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: -644.047986440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4555 1.4611 0.4585 2.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1915 -74.1405 -72.1254 3.4724 0.6556 -3.7707

JOB |

Energies

Energy Value Units
SCF Done: -644.047986454 Eh
Zero-point correction 0.155737 Eh
Thermal correction to Energy 0.166896 Eh
Thermal correction to Enthalpy 0.167840 Eh
Thermal correction to Gibbs Free Energy 0.116361 Eh
Sum of electronic and zero-point Energies -643.892250 Eh
Sum of electronic and thermal Energies -643.881091 Eh
Sum of electronic and thermal Enthalpies -643.880147 Eh
Sum of electronic and thermal Free Energies -643.931625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4475 -1.4497 0.5320 2.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0282 -73.9664 -72.3035 3.5428 -0.5671 3.7741

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