GENERAL INFO

Title: 000095735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -911.125266548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2471 -118.5816 -117.5637 0.1968 0.2147 -11.9006

JOB |

Energies

Energy Value Units
SCF Done: -911.125291024 Eh
Zero-point correction 0.278858 Eh
Thermal correction to Energy 0.297934 Eh
Thermal correction to Enthalpy 0.298878 Eh
Thermal correction to Gibbs Free Energy 0.231818 Eh
Sum of electronic and zero-point Energies -910.846433 Eh
Sum of electronic and thermal Energies -910.827357 Eh
Sum of electronic and thermal Enthalpies -910.826413 Eh
Sum of electronic and thermal Free Energies -910.893473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2439 -117.3510 -118.7951 -0.0069 -0.0033 11.8906

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