GENERAL INFO

Title: 000264777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O
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: -835.027694809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8760 -0.7396 -0.0333 2.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4953 -108.3646 -113.1888 -6.8022 0.9013 3.5692

JOB |

Energies

Energy Value Units
SCF Done: -835.027700428 Eh
Zero-point correction 0.257482 Eh
Thermal correction to Energy 0.273380 Eh
Thermal correction to Enthalpy 0.274324 Eh
Thermal correction to Gibbs Free Energy 0.212470 Eh
Sum of electronic and zero-point Energies -834.770219 Eh
Sum of electronic and thermal Energies -834.754321 Eh
Sum of electronic and thermal Enthalpies -834.753377 Eh
Sum of electronic and thermal Free Energies -834.815230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8851 0.7166 0.0125 2.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2730 -108.0489 -113.3974 7.0594 -1.1367 3.3847

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