GENERAL INFO

Title: 000278869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N4
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: -757.464961783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4023 1.4024 -0.0337 1.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8567 -106.1997 -107.6979 -6.7319 0.2012 -0.0384

JOB |

Energies

Energy Value Units
SCF Done: -757.464958649 Eh
Zero-point correction 0.209523 Eh
Thermal correction to Energy 0.222694 Eh
Thermal correction to Enthalpy 0.223639 Eh
Thermal correction to Gibbs Free Energy 0.169638 Eh
Sum of electronic and zero-point Energies -757.255436 Eh
Sum of electronic and thermal Energies -757.242264 Eh
Sum of electronic and thermal Enthalpies -757.241320 Eh
Sum of electronic and thermal Free Energies -757.295321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3915 -1.4058 0.0010 1.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9116 -106.1464 -107.6990 7.0798 -0.0011 -0.0003

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