GENERAL INFO

Title: 000243944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N5O2
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: -964.271434931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5545 1.0118 -1.1342 2.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4410 -110.6024 -120.6219 -1.6822 6.4858 -3.2443

JOB |

Energies

Energy Value Units
SCF Done: -964.271448646 Eh
Zero-point correction 0.258178 Eh
Thermal correction to Energy 0.275796 Eh
Thermal correction to Enthalpy 0.276740 Eh
Thermal correction to Gibbs Free Energy 0.208023 Eh
Sum of electronic and zero-point Energies -964.013270 Eh
Sum of electronic and thermal Energies -963.995653 Eh
Sum of electronic and thermal Enthalpies -963.994708 Eh
Sum of electronic and thermal Free Energies -964.063425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8317 0.7104 -0.5564 2.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8665 -112.3548 -122.0175 -6.5711 5.0124 2.5455

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