GENERAL INFO

Title: 000291000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O2
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: -568.782581621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2133 1.9269 -0.1810 6.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8750 -65.7948 -70.7654 -2.2598 0.1493 -0.4956

JOB |

Energies

Energy Value Units
SCF Done: -568.782587869 Eh
Zero-point correction 0.148193 Eh
Thermal correction to Energy 0.158957 Eh
Thermal correction to Enthalpy 0.159901 Eh
Thermal correction to Gibbs Free Energy 0.111003 Eh
Sum of electronic and zero-point Energies -568.634395 Eh
Sum of electronic and thermal Energies -568.623631 Eh
Sum of electronic and thermal Enthalpies -568.622687 Eh
Sum of electronic and thermal Free Energies -568.671585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2291 1.8840 -0.0080 6.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3568 -65.8085 -70.8145 2.2353 -0.0228 0.0174

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