GENERAL INFO

Title: 000276811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9N3O4
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: -1002.80685348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6631 -6.7200 -0.6863 7.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4568 -127.0824 -122.3236 33.9831 2.8545 -1.3363

JOB |

Energies

Energy Value Units
SCF Done: -1002.80683321 Eh
Zero-point correction 0.210253 Eh
Thermal correction to Energy 0.227220 Eh
Thermal correction to Enthalpy 0.228164 Eh
Thermal correction to Gibbs Free Energy 0.163680 Eh
Sum of electronic and zero-point Energies -1002.596580 Eh
Sum of electronic and thermal Energies -1002.579613 Eh
Sum of electronic and thermal Enthalpies -1002.578669 Eh
Sum of electronic and thermal Free Energies -1002.643153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6012 -6.7774 0.1324 7.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7760 -126.4101 -122.1094 -34.3342 0.0518 0.1023

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