GENERAL INFO

Title: 000018166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 4 O 2
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: -910.037198179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8185 -3.9940 -2.3674 8.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8209 -118.3084 -122.6873 16.0249 2.0983 -3.7534

JOB |

Energies

Energy Value Units
SCF Done: -910.037194263 Eh
Zero-point correction 0.259281 Eh
Thermal correction to Energy 0.277523 Eh
Thermal correction to Enthalpy 0.278467 Eh
Thermal correction to Gibbs Free Energy 0.211046 Eh
Sum of electronic and zero-point Energies -909.777913 Eh
Sum of electronic and thermal Energies -909.759672 Eh
Sum of electronic and thermal Enthalpies -909.758727 Eh
Sum of electronic and thermal Free Energies -909.826148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1233 -3.9515 -1.2998 8.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0231 -117.1804 -120.7952 19.5377 0.6646 -3.0902

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