GENERAL INFO

Title: 000235203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4O2
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: -948.214371555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1448 12.5672 -2.2385 12.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0590 -127.1273 -118.7882 -21.3095 2.1959 -2.2347

JOB |

Energies

Energy Value Units
SCF Done: -948.214358157 Eh
Zero-point correction 0.266498 Eh
Thermal correction to Energy 0.286002 Eh
Thermal correction to Enthalpy 0.286946 Eh
Thermal correction to Gibbs Free Energy 0.215397 Eh
Sum of electronic and zero-point Energies -947.947860 Eh
Sum of electronic and thermal Energies -947.928356 Eh
Sum of electronic and thermal Enthalpies -947.927412 Eh
Sum of electronic and thermal Free Energies -947.998961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5536 -12.5506 2.2675 12.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8724 -128.4512 -121.3478 -19.2018 5.0032 5.1450

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