GENERAL INFO

Title: 000292159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11N3O2
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: -967.739337166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4219 2.6153 5.7628 6.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0207 -125.9999 -138.0797 -11.6382 -2.4865 -5.0645

JOB |

Energies

Energy Value Units
SCF Done: -967.739307850 Eh
Zero-point correction 0.238823 Eh
Thermal correction to Energy 0.256909 Eh
Thermal correction to Enthalpy 0.257853 Eh
Thermal correction to Gibbs Free Energy 0.191356 Eh
Sum of electronic and zero-point Energies -967.500485 Eh
Sum of electronic and thermal Energies -967.482399 Eh
Sum of electronic and thermal Enthalpies -967.481455 Eh
Sum of electronic and thermal Free Energies -967.547951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0114 -4.1361 -5.3666 6.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5675 -139.6950 -135.3497 -0.1883 0.0027 -3.8391

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