GENERAL INFO

Title: 000277067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9N3O6
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: -1152.95836940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7793 3.2665 -0.2662 4.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1277 -143.6586 -131.7679 16.8337 2.3226 1.1471

JOB |

Energies

Energy Value Units
SCF Done: -1152.95835084 Eh
Zero-point correction 0.217959 Eh
Thermal correction to Energy 0.236769 Eh
Thermal correction to Enthalpy 0.237713 Eh
Thermal correction to Gibbs Free Energy 0.169715 Eh
Sum of electronic and zero-point Energies -1152.740392 Eh
Sum of electronic and thermal Energies -1152.721582 Eh
Sum of electronic and thermal Enthalpies -1152.720638 Eh
Sum of electronic and thermal Free Energies -1152.788636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7045 3.3341 -0.1771 4.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4527 -142.4770 -131.2990 -16.1707 2.5120 -1.3663

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