GENERAL INFO

Title: 000200180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 3 O 3
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: -966.801233450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0807 6.4782 -2.6854 7.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7992 -102.0870 -123.2733 16.6829 -8.9964 -6.7040

JOB |

Energies

Energy Value Units
SCF Done: -966.801254504 Eh
Zero-point correction 0.232446 Eh
Thermal correction to Energy 0.249840 Eh
Thermal correction to Enthalpy 0.250785 Eh
Thermal correction to Gibbs Free Energy 0.185020 Eh
Sum of electronic and zero-point Energies -966.568808 Eh
Sum of electronic and thermal Energies -966.551414 Eh
Sum of electronic and thermal Enthalpies -966.550470 Eh
Sum of electronic and thermal Free Energies -966.616234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4082 -6.8019 0.8888 7.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7421 -97.0749 -125.9285 -15.3889 5.2473 1.7894

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