GENERAL INFO

Title: 000063356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -1006.10620853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2016 2.2793 -0.3595 5.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7554 -128.4261 -121.7627 9.0312 -1.4082 0.7574

JOB |

Energies

Energy Value Units
SCF Done: -1006.10617627 Eh
Zero-point correction 0.260086 Eh
Thermal correction to Energy 0.278751 Eh
Thermal correction to Enthalpy 0.279695 Eh
Thermal correction to Gibbs Free Energy 0.212271 Eh
Sum of electronic and zero-point Energies -1005.846091 Eh
Sum of electronic and thermal Energies -1005.827425 Eh
Sum of electronic and thermal Enthalpies -1005.826481 Eh
Sum of electronic and thermal Free Energies -1005.893905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1992 2.0097 1.1446 5.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8816 -127.1879 -123.2159 -7.9539 -4.6035 -2.9108

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