GENERAL INFO

Title: 000283962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10N4O2
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: -983.768636889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -3.4400 -0.0211 3.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6699 -123.5504 -138.9135 0.0422 -9.5928 0.0816

JOB |

Energies

Energy Value Units
SCF Done: -983.768637279 Eh
Zero-point correction 0.224293 Eh
Thermal correction to Energy 0.242253 Eh
Thermal correction to Enthalpy 0.243197 Eh
Thermal correction to Gibbs Free Energy 0.174981 Eh
Sum of electronic and zero-point Energies -983.544344 Eh
Sum of electronic and thermal Energies -983.526384 Eh
Sum of electronic and thermal Enthalpies -983.525440 Eh
Sum of electronic and thermal Free Energies -983.593657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 -0.0033 3.4401 3.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6021 -138.9816 -125.8176 -9.3485 -0.0175 -0.0055

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