GENERAL INFO

Title: 000036348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23882
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: -950.382866375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3605 -1.7509 -1.1246 3.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4429 -124.0049 -122.4712 -3.5141 -7.3560 -7.3926

JOB |

Energies

Energy Value Units
SCF Done: -950.382873247 Eh
Zero-point correction 0.297976 Eh
Thermal correction to Energy 0.317418 Eh
Thermal correction to Enthalpy 0.318363 Eh
Thermal correction to Gibbs Free Energy 0.247210 Eh
Sum of electronic and zero-point Energies -950.084897 Eh
Sum of electronic and thermal Energies -950.065455 Eh
Sum of electronic and thermal Enthalpies -950.064511 Eh
Sum of electronic and thermal Free Energies -950.135663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5902 1.1051 -1.2290 3.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0928 -121.2563 -125.5665 3.7274 4.3308 7.9034

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