GENERAL INFO

Title: 000270382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173056
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: -644.986967648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2419 -0.0006 -0.3445 3.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0972 -87.0721 -78.1947 0.0023 8.9362 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -644.986967623 Eh
Zero-point correction 0.161934 Eh
Thermal correction to Energy 0.173352 Eh
Thermal correction to Enthalpy 0.174296 Eh
Thermal correction to Gibbs Free Energy 0.122098 Eh
Sum of electronic and zero-point Energies -644.825034 Eh
Sum of electronic and thermal Energies -644.813616 Eh
Sum of electronic and thermal Enthalpies -644.812672 Eh
Sum of electronic and thermal Free Energies -644.864870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2421 0.0002 0.3429 3.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2455 -87.0721 -78.1994 -0.0011 -9.0056 0.0034

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