GENERAL INFO

Title: 000246300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O2
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: -644.921444387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9953 0.7487 -0.0034 4.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7914 -65.9876 -81.9094 -2.9321 -0.0030 0.0474

JOB |

Energies

Energy Value Units
SCF Done: -644.921445343 Eh
Zero-point correction 0.161311 Eh
Thermal correction to Energy 0.171725 Eh
Thermal correction to Enthalpy 0.172670 Eh
Thermal correction to Gibbs Free Energy 0.125087 Eh
Sum of electronic and zero-point Energies -644.760134 Eh
Sum of electronic and thermal Energies -644.749720 Eh
Sum of electronic and thermal Enthalpies -644.748776 Eh
Sum of electronic and thermal Free Energies -644.796358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0188 -0.6094 -0.0031 4.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6222 -65.8583 -81.9095 -1.9511 0.0037 -0.0564

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