GENERAL INFO

Title: 000131989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 N 3 O 1
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: -661.975627931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5537 -4.1492 0.5603 6.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9482 -75.5613 -86.5537 4.5799 -1.6589 2.8988

JOB |

Energies

Energy Value Units
SCF Done: -661.975630154 Eh
Zero-point correction 0.157543 Eh
Thermal correction to Energy 0.169356 Eh
Thermal correction to Enthalpy 0.170301 Eh
Thermal correction to Gibbs Free Energy 0.118544 Eh
Sum of electronic and zero-point Energies -661.818087 Eh
Sum of electronic and thermal Energies -661.806274 Eh
Sum of electronic and thermal Enthalpies -661.805330 Eh
Sum of electronic and thermal Free Energies -661.857086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4343 -4.2661 -0.6362 6.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7231 -76.1727 -86.6521 -6.4055 -1.8778 -2.8719

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