GENERAL INFO

Title: 000276414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9N3O
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: -777.391698184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7736 8.7148 -0.0017 8.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2308 -105.6626 -108.4660 -1.1108 -0.0011 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -777.391700375 Eh
Zero-point correction 0.199854 Eh
Thermal correction to Energy 0.212383 Eh
Thermal correction to Enthalpy 0.213327 Eh
Thermal correction to Gibbs Free Energy 0.161059 Eh
Sum of electronic and zero-point Energies -777.191847 Eh
Sum of electronic and thermal Energies -777.179317 Eh
Sum of electronic and thermal Enthalpies -777.178373 Eh
Sum of electronic and thermal Free Energies -777.230641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6859 -8.7321 -0.0017 8.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2521 -105.8531 -108.4660 -0.9986 0.0016 -0.0049

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