GENERAL INFO

Title: 000063719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40457
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: -966.847183293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0389 2.3931 -2.9130 4.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1628 -121.4349 -121.2889 9.5255 -17.0128 -1.7401

JOB |

Energies

Energy Value Units
SCF Done: -966.847173410 Eh
Zero-point correction 0.232905 Eh
Thermal correction to Energy 0.249853 Eh
Thermal correction to Enthalpy 0.250798 Eh
Thermal correction to Gibbs Free Energy 0.186763 Eh
Sum of electronic and zero-point Energies -966.614269 Eh
Sum of electronic and thermal Energies -966.597320 Eh
Sum of electronic and thermal Enthalpies -966.596376 Eh
Sum of electronic and thermal Free Energies -966.660410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0207 -0.3747 3.7669 4.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7974 -122.6647 -120.1949 5.6557 -18.4424 -0.9248

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