GENERAL INFO

Title: 000253430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O6
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: -1154.12183957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6653 -0.8731 3.9892 10.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5770 -156.5586 -130.7053 -2.4440 -15.7474 2.2080

JOB |

Energies

Energy Value Units
SCF Done: -1154.12187289 Eh
Zero-point correction 0.236778 Eh
Thermal correction to Energy 0.256563 Eh
Thermal correction to Enthalpy 0.257507 Eh
Thermal correction to Gibbs Free Energy 0.184999 Eh
Sum of electronic and zero-point Energies -1153.885095 Eh
Sum of electronic and thermal Energies -1153.865310 Eh
Sum of electronic and thermal Enthalpies -1153.864366 Eh
Sum of electronic and thermal Free Energies -1153.936874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5958 -0.2959 -4.2340 10.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0647 -156.2558 -129.9875 3.6360 -15.4535 -2.7461

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