GENERAL INFO

Title: 000281615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2O2
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: -529.607735921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7677 -0.9491 0.0001 2.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7994 -64.4182 -64.3001 13.0139 0.0023 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -529.607738344 Eh
Zero-point correction 0.120987 Eh
Thermal correction to Energy 0.130995 Eh
Thermal correction to Enthalpy 0.131939 Eh
Thermal correction to Gibbs Free Energy 0.083665 Eh
Sum of electronic and zero-point Energies -529.486751 Eh
Sum of electronic and thermal Energies -529.476744 Eh
Sum of electronic and thermal Enthalpies -529.475799 Eh
Sum of electronic and thermal Free Energies -529.524074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7858 -0.8945 0.0001 2.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3115 -64.8990 -64.3001 13.1174 0.0003 0.0003

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