GENERAL INFO

Title: 000053229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 7 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: -1227.79577042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9758 5.1142 0.0012 5.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8644 -147.6476 -139.6749 12.5149 -0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1227.79578445 Eh
Zero-point correction 0.206849 Eh
Thermal correction to Energy 0.222839 Eh
Thermal correction to Enthalpy 0.223784 Eh
Thermal correction to Gibbs Free Energy 0.163103 Eh
Sum of electronic and zero-point Energies -1227.588935 Eh
Sum of electronic and thermal Energies -1227.572945 Eh
Sum of electronic and thermal Enthalpies -1227.572001 Eh
Sum of electronic and thermal Free Energies -1227.632681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0223 -5.0868 0.0013 5.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4531 -147.5113 -139.6752 13.1488 0.0002 0.0003

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