GENERAL INFO

Title: 000231602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139932
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: -682.957332710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5062 5.1548 -2.2233 5.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9855 -91.1550 -88.2524 -3.3755 0.7540 -2.4495

JOB |

Energies

Energy Value Units
SCF Done: -682.957352482 Eh
Zero-point correction 0.167234 Eh
Thermal correction to Energy 0.178957 Eh
Thermal correction to Enthalpy 0.179901 Eh
Thermal correction to Gibbs Free Energy 0.128362 Eh
Sum of electronic and zero-point Energies -682.790118 Eh
Sum of electronic and thermal Energies -682.778396 Eh
Sum of electronic and thermal Enthalpies -682.777452 Eh
Sum of electronic and thermal Free Energies -682.828990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7042 -5.5835 0.3155 5.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2026 -87.9973 -90.1544 4.0172 -0.4314 -2.9885

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