GENERAL INFO

Title: 000145577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -681.704418323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7342 -5.1077 -1.2580 10.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8385 -83.2132 -79.2348 -0.0405 -1.1622 4.6893

JOB |

Energies

Energy Value Units
SCF Done: -681.704452083 Eh
Zero-point correction 0.211747 Eh
Thermal correction to Energy 0.223890 Eh
Thermal correction to Enthalpy 0.224834 Eh
Thermal correction to Gibbs Free Energy 0.171562 Eh
Sum of electronic and zero-point Energies -681.492705 Eh
Sum of electronic and thermal Energies -681.480562 Eh
Sum of electronic and thermal Enthalpies -681.479618 Eh
Sum of electronic and thermal Free Energies -681.532890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6449 4.8113 0.2540 9.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8826 -81.8681 -80.7841 2.4121 1.4351 4.9279

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