GENERAL INFO

Title: 000264303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N2O2
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: -683.087290904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1259 4.5702 0.0060 4.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5885 -95.3942 -85.5436 -15.2209 -0.0057 -0.0265

JOB |

Energies

Energy Value Units
SCF Done: -683.087292260 Eh
Zero-point correction 0.169152 Eh
Thermal correction to Energy 0.180363 Eh
Thermal correction to Enthalpy 0.181308 Eh
Thermal correction to Gibbs Free Energy 0.131248 Eh
Sum of electronic and zero-point Energies -682.918140 Eh
Sum of electronic and thermal Energies -682.906929 Eh
Sum of electronic and thermal Enthalpies -682.905985 Eh
Sum of electronic and thermal Free Energies -682.956044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0711 -4.5834 0.0002 4.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0821 -95.6781 -85.5436 14.5878 -0.0032 0.0005

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