GENERAL INFO

Title: 000262953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O
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: -778.598176837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0312 -1.9463 1.7573 4.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7981 -101.5348 -104.6779 7.6851 -5.6037 -7.8065

JOB |

Energies

Energy Value Units
SCF Done: -778.598203088 Eh
Zero-point correction 0.221883 Eh
Thermal correction to Energy 0.235448 Eh
Thermal correction to Enthalpy 0.236393 Eh
Thermal correction to Gibbs Free Energy 0.181404 Eh
Sum of electronic and zero-point Energies -778.376321 Eh
Sum of electronic and thermal Energies -778.362755 Eh
Sum of electronic and thermal Enthalpies -778.361811 Eh
Sum of electronic and thermal Free Energies -778.416799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0823 -2.5618 0.0107 4.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1147 -94.5455 -111.0820 9.5672 -0.0232 -0.0627

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