GENERAL INFO

Title: 000030405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 3 O 6
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: -1152.93400017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5227 -6.6643 0.5553 6.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7256 -131.8808 -128.0231 -10.1676 -6.7969 -6.1535

JOB |

Energies

Energy Value Units
SCF Done: -1152.93399262 Eh
Zero-point correction 0.217786 Eh
Thermal correction to Energy 0.236123 Eh
Thermal correction to Enthalpy 0.237067 Eh
Thermal correction to Gibbs Free Energy 0.169333 Eh
Sum of electronic and zero-point Energies -1152.716206 Eh
Sum of electronic and thermal Energies -1152.697870 Eh
Sum of electronic and thermal Enthalpies -1152.696926 Eh
Sum of electronic and thermal Free Energies -1152.764659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4759 6.6854 -0.4078 6.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9528 -131.4717 -128.1555 9.6400 6.3986 -6.0862

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