GENERAL INFO

Title: 000274924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4O
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: -873.103930148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8062 -3.3834 0.0822 3.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9182 -93.2754 -122.5853 -24.7700 0.6986 3.8069

JOB |

Energies

Energy Value Units
SCF Done: -873.103923879 Eh
Zero-point correction 0.264849 Eh
Thermal correction to Energy 0.282644 Eh
Thermal correction to Enthalpy 0.283588 Eh
Thermal correction to Gibbs Free Energy 0.219092 Eh
Sum of electronic and zero-point Energies -872.839074 Eh
Sum of electronic and thermal Energies -872.821280 Eh
Sum of electronic and thermal Enthalpies -872.820336 Eh
Sum of electronic and thermal Free Energies -872.884832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7609 -3.3942 0.0702 3.4791

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0530 -93.7259 -122.5539 -24.2480 0.6185 3.6997

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