GENERAL INFO

Title: 000247350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N3O
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: -701.187422667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8124 2.8609 -2.7293 7.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2321 -91.1291 -93.5556 0.0563 -4.6916 -7.8402

JOB |

Energies

Energy Value Units
SCF Done: -701.187377779 Eh
Zero-point correction 0.183426 Eh
Thermal correction to Energy 0.197458 Eh
Thermal correction to Enthalpy 0.198402 Eh
Thermal correction to Gibbs Free Energy 0.141286 Eh
Sum of electronic and zero-point Energies -701.003952 Eh
Sum of electronic and thermal Energies -700.989920 Eh
Sum of electronic and thermal Enthalpies -700.988976 Eh
Sum of electronic and thermal Free Energies -701.046092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6543 3.5486 -2.2035 7.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0773 -89.0462 -95.2067 1.6340 -4.3130 -7.2463

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