GENERAL INFO

Title: 000239199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H10N4O6
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: -1398.40311563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4655 2.1439 -0.2070 4.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9634 -181.0899 -159.3786 -25.6586 0.4774 0.1186

JOB |

Energies

Energy Value Units
SCF Done: -1398.40314345 Eh
Zero-point correction 0.260616 Eh
Thermal correction to Energy 0.283537 Eh
Thermal correction to Enthalpy 0.284481 Eh
Thermal correction to Gibbs Free Energy 0.205701 Eh
Sum of electronic and zero-point Energies -1398.142527 Eh
Sum of electronic and thermal Energies -1398.119607 Eh
Sum of electronic and thermal Enthalpies -1398.118662 Eh
Sum of electronic and thermal Free Energies -1398.197442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4997 -2.0658 0.3636 4.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0581 -181.2088 -159.6130 26.1992 -3.1565 2.2365

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