GENERAL INFO

Title: 000248050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11N3O3
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: -1004.86733697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6385 1.4204 -0.7798 10.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2352 -117.2497 -122.8071 7.1579 -0.8298 -4.8844

JOB |

Energies

Energy Value Units
SCF Done: -1004.86734728 Eh
Zero-point correction 0.238543 Eh
Thermal correction to Energy 0.256287 Eh
Thermal correction to Enthalpy 0.257231 Eh
Thermal correction to Gibbs Free Energy 0.190754 Eh
Sum of electronic and zero-point Energies -1004.628804 Eh
Sum of electronic and thermal Energies -1004.611060 Eh
Sum of electronic and thermal Enthalpies -1004.610116 Eh
Sum of electronic and thermal Free Energies -1004.676593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7169 -0.9537 0.1635 10.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3117 -116.4128 -124.6051 9.1171 1.2445 2.8417

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