GENERAL INFO

Title: 000011877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 O 2
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: -569.981150573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5982 5.8015 1.0269 5.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1228 -74.0433 -72.5447 8.9746 -2.0611 -0.1259

JOB |

Energies

Energy Value Units
SCF Done: -569.981145589 Eh
Zero-point correction 0.171873 Eh
Thermal correction to Energy 0.182976 Eh
Thermal correction to Enthalpy 0.183920 Eh
Thermal correction to Gibbs Free Energy 0.135224 Eh
Sum of electronic and zero-point Energies -569.809272 Eh
Sum of electronic and thermal Energies -569.798170 Eh
Sum of electronic and thermal Enthalpies -569.797226 Eh
Sum of electronic and thermal Free Energies -569.845922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2419 -5.3821 1.0371 5.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8830 -76.5207 -73.7751 0.9826 2.3709 3.0274

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