GENERAL INFO

Title: 000087115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 4 O 2
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: -987.478969955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 2.8167 0.0072 2.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1313 -141.7018 -123.2434 -0.0830 -19.1590 -0.0219

JOB |

Energies

Energy Value Units
SCF Done: -987.479188588 Eh
Zero-point correction 0.298920 Eh
Thermal correction to Energy 0.317365 Eh
Thermal correction to Enthalpy 0.318310 Eh
Thermal correction to Gibbs Free Energy 0.249937 Eh
Sum of electronic and zero-point Energies -987.180268 Eh
Sum of electronic and thermal Energies -987.161823 Eh
Sum of electronic and thermal Enthalpies -987.160879 Eh
Sum of electronic and thermal Free Energies -987.229252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0072 -2.8168 0.0200 2.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6928 -141.6202 -126.6735 0.0152 19.9838 0.0983

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