GENERAL INFO

Title: 000089818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 4 O 1
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: -950.305925724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6165 -0.9460 -1.1646 10.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2768 -130.9008 -111.6707 -2.3718 -2.0182 9.2967

JOB |

Energies

Energy Value Units
SCF Done: -950.305959335 Eh
Zero-point correction 0.296591 Eh
Thermal correction to Energy 0.315580 Eh
Thermal correction to Enthalpy 0.316524 Eh
Thermal correction to Gibbs Free Energy 0.247829 Eh
Sum of electronic and zero-point Energies -950.009369 Eh
Sum of electronic and thermal Energies -949.990379 Eh
Sum of electronic and thermal Enthalpies -949.989435 Eh
Sum of electronic and thermal Free Energies -950.058130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5770 1.7586 -0.0042 10.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9093 -107.7842 -134.7366 -2.4060 -0.1331 -0.0952

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