GENERAL INFO

Title: 000292075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4O
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: -833.782514841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1366 4.3537 -7.9084 9.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6323 -110.4067 -127.1237 -9.6963 16.2375 2.6846

JOB |

Energies

Energy Value Units
SCF Done: -833.782483779 Eh
Zero-point correction 0.231440 Eh
Thermal correction to Energy 0.247939 Eh
Thermal correction to Enthalpy 0.248883 Eh
Thermal correction to Gibbs Free Energy 0.185945 Eh
Sum of electronic and zero-point Energies -833.551044 Eh
Sum of electronic and thermal Energies -833.534545 Eh
Sum of electronic and thermal Enthalpies -833.533601 Eh
Sum of electronic and thermal Free Energies -833.596538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2373 8.9925 0.0136 9.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0495 -118.5252 -112.2206 18.4163 0.2015 -0.1098

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