GENERAL INFO

Title: 000088462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -758.937107976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2515 2.0468 -1.0944 3.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0065 -97.6577 -97.7490 -0.8752 10.3585 1.4837

JOB |

Energies

Energy Value Units
SCF Done: -758.937069339 Eh
Zero-point correction 0.247615 Eh
Thermal correction to Energy 0.263221 Eh
Thermal correction to Enthalpy 0.264166 Eh
Thermal correction to Gibbs Free Energy 0.203986 Eh
Sum of electronic and zero-point Energies -758.689454 Eh
Sum of electronic and thermal Energies -758.673848 Eh
Sum of electronic and thermal Enthalpies -758.672904 Eh
Sum of electronic and thermal Free Energies -758.733083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1440 -0.8372 2.3188 3.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7851 -96.7913 -98.2930 -5.9686 -8.7981 -0.3033

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