GENERAL INFO

Title: 000001971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 6 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: -946.754333326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0824 -0.3663 -1.3948 2.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8580 -112.9914 -123.2874 -3.9468 9.9341 0.8976

JOB |

Energies

Energy Value Units
SCF Done: -946.754333056 Eh
Zero-point correction 0.314088 Eh
Thermal correction to Energy 0.333474 Eh
Thermal correction to Enthalpy 0.334418 Eh
Thermal correction to Gibbs Free Energy 0.264716 Eh
Sum of electronic and zero-point Energies -946.440245 Eh
Sum of electronic and thermal Energies -946.420859 Eh
Sum of electronic and thermal Enthalpies -946.419915 Eh
Sum of electronic and thermal Free Energies -946.489617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0845 0.3848 1.3870 2.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1369 -112.9676 -123.4439 3.9982 -9.8583 0.4923

Report data Creative Commons License
This HTML file Creative Commons License