GENERAL INFO

Title: 000294191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N4O2
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: -912.552041408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5019 7.4459 0.8911 7.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1206 -112.1820 -120.4943 -24.8943 -7.8230 -1.1251

JOB |

Energies

Energy Value Units
SCF Done: -912.551999199 Eh
Zero-point correction 0.308322 Eh
Thermal correction to Energy 0.327101 Eh
Thermal correction to Enthalpy 0.328046 Eh
Thermal correction to Gibbs Free Energy 0.260853 Eh
Sum of electronic and zero-point Energies -912.243677 Eh
Sum of electronic and thermal Energies -912.224898 Eh
Sum of electronic and thermal Enthalpies -912.223954 Eh
Sum of electronic and thermal Free Energies -912.291147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1743 -7.2770 -0.9006 7.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6033 -107.6085 -120.8799 27.0556 6.9157 -1.2502

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