GENERAL INFO

Title: 000241368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146591
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: -778.549035737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0971 -7.3969 1.4896 7.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0661 -108.3928 -102.9928 6.9809 -5.7012 0.3608

JOB |

Energies

Energy Value Units
SCF Done: -778.549094955 Eh
Zero-point correction 0.220775 Eh
Thermal correction to Energy 0.234729 Eh
Thermal correction to Enthalpy 0.235673 Eh
Thermal correction to Gibbs Free Energy 0.179539 Eh
Sum of electronic and zero-point Energies -778.328320 Eh
Sum of electronic and thermal Energies -778.314366 Eh
Sum of electronic and thermal Enthalpies -778.313422 Eh
Sum of electronic and thermal Free Energies -778.369556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1039 -7.4687 1.0582 7.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0789 -108.2645 -103.5716 -8.4266 -3.2584 2.2269

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