GENERAL INFO

Title: 000164116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 4 O 1
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: -833.820565541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8117 3.5247 -1.2812 6.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4505 -97.5029 -113.0997 3.5936 2.0680 -3.2912

JOB |

Energies

Energy Value Units
SCF Done: -833.820562528 Eh
Zero-point correction 0.236485 Eh
Thermal correction to Energy 0.252311 Eh
Thermal correction to Enthalpy 0.253255 Eh
Thermal correction to Gibbs Free Energy 0.191944 Eh
Sum of electronic and zero-point Energies -833.584078 Eh
Sum of electronic and thermal Energies -833.568252 Eh
Sum of electronic and thermal Enthalpies -833.567308 Eh
Sum of electronic and thermal Free Energies -833.628619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0015 -3.3276 -1.0634 6.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0874 -97.6860 -113.4023 1.6997 -3.9172 3.0799

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