GENERAL INFO

Title: 000004309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4
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: -720.564285879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1224 -3.2357 -0.0824 3.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1372 -99.2358 -101.3605 -11.7013 -2.6998 -2.4131

JOB |

Energies

Energy Value Units
SCF Done: -720.564263489 Eh
Zero-point correction 0.226430 Eh
Thermal correction to Energy 0.239981 Eh
Thermal correction to Enthalpy 0.240925 Eh
Thermal correction to Gibbs Free Energy 0.183305 Eh
Sum of electronic and zero-point Energies -720.337833 Eh
Sum of electronic and thermal Energies -720.324283 Eh
Sum of electronic and thermal Enthalpies -720.323339 Eh
Sum of electronic and thermal Free Energies -720.380959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9704 3.3193 0.2861 3.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2590 -100.2349 -101.6650 11.0374 3.2941 -2.4644

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