GENERAL INFO

Title: 000271258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2O
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: -454.475605533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2808 -0.5731 0.0007 6.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9702 -41.7655 -61.9506 0.1650 -0.0047 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -454.475605436 Eh
Zero-point correction 0.117429 Eh
Thermal correction to Energy 0.126301 Eh
Thermal correction to Enthalpy 0.127246 Eh
Thermal correction to Gibbs Free Energy 0.084046 Eh
Sum of electronic and zero-point Energies -454.358176 Eh
Sum of electronic and thermal Energies -454.349304 Eh
Sum of electronic and thermal Enthalpies -454.348360 Eh
Sum of electronic and thermal Free Energies -454.391559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2678 -0.7020 0.0007 6.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7455 -41.7454 -61.9509 -0.4013 -0.0049 0.0049

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