GENERAL INFO

Title: 000285034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O2
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: -777.549285106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7208 -3.3346 -0.2509 5.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9980 -98.5315 -102.4331 -2.0473 -0.2537 0.1140

JOB |

Energies

Energy Value Units
SCF Done: -777.549304248 Eh
Zero-point correction 0.209659 Eh
Thermal correction to Energy 0.224842 Eh
Thermal correction to Enthalpy 0.225786 Eh
Thermal correction to Gibbs Free Energy 0.165475 Eh
Sum of electronic and zero-point Energies -777.339645 Eh
Sum of electronic and thermal Energies -777.324463 Eh
Sum of electronic and thermal Enthalpies -777.323518 Eh
Sum of electronic and thermal Free Energies -777.383829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7112 3.3545 -0.0083 5.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3450 -98.7651 -102.4297 1.8587 -0.0334 0.0502

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