GENERAL INFO

Title: 000077915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 6 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: -1172.78976144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8894 -0.1021 0.1164 6.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3094 -157.4374 -171.3517 1.8244 -2.8292 -14.2552

JOB |

Energies

Energy Value Units
SCF Done: -1172.78978207 Eh
Zero-point correction 0.313442 Eh
Thermal correction to Energy 0.337409 Eh
Thermal correction to Enthalpy 0.338353 Eh
Thermal correction to Gibbs Free Energy 0.255215 Eh
Sum of electronic and zero-point Energies -1172.476340 Eh
Sum of electronic and thermal Energies -1172.452373 Eh
Sum of electronic and thermal Enthalpies -1172.451429 Eh
Sum of electronic and thermal Free Energies -1172.534567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8886 0.1984 0.0140 6.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.9921 -180.3113 -148.4867 -2.7689 -1.1982 -1.1313

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