GENERAL INFO

Title: 000253408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N6O
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: -944.324739034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7708 -3.1693 -1.4733 4.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6399 -151.4525 -113.9763 -7.6793 -5.0194 0.9291

JOB |

Energies

Energy Value Units
SCF Done: -944.324730637 Eh
Zero-point correction 0.267488 Eh
Thermal correction to Energy 0.285470 Eh
Thermal correction to Enthalpy 0.286415 Eh
Thermal correction to Gibbs Free Energy 0.219179 Eh
Sum of electronic and zero-point Energies -944.057242 Eh
Sum of electronic and thermal Energies -944.039260 Eh
Sum of electronic and thermal Enthalpies -944.038316 Eh
Sum of electronic and thermal Free Energies -944.105552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2295 -3.4132 1.8074 4.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7271 -153.2366 -115.7178 2.5900 -3.5619 1.2275

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