GENERAL INFO

Title: 000292468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O
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: -663.191262824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1639 -7.2649 -0.0122 8.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2914 -97.7482 -90.2310 5.3618 -0.3949 -0.3044

JOB |

Energies

Energy Value Units
SCF Done: -663.191256713 Eh
Zero-point correction 0.180604 Eh
Thermal correction to Energy 0.192333 Eh
Thermal correction to Enthalpy 0.193277 Eh
Thermal correction to Gibbs Free Energy 0.142602 Eh
Sum of electronic and zero-point Energies -663.010653 Eh
Sum of electronic and thermal Energies -662.998924 Eh
Sum of electronic and thermal Enthalpies -662.997979 Eh
Sum of electronic and thermal Free Energies -663.048655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2423 -7.2194 0.0002 8.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9868 -98.3682 -90.2324 -4.1054 0.0031 -0.0052

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