GENERAL INFO

Title: 000248526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N4O6
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: -1323.76438923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4305 -1.4139 6.3082 6.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6584 -137.5118 -170.1216 5.8631 -5.6602 -5.6379

JOB |

Energies

Energy Value Units
SCF Done: -1323.76444614 Eh
Zero-point correction 0.272197 Eh
Thermal correction to Energy 0.295415 Eh
Thermal correction to Enthalpy 0.296359 Eh
Thermal correction to Gibbs Free Energy 0.214593 Eh
Sum of electronic and zero-point Energies -1323.492249 Eh
Sum of electronic and thermal Energies -1323.469031 Eh
Sum of electronic and thermal Enthalpies -1323.468087 Eh
Sum of electronic and thermal Free Energies -1323.549853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9611 0.6383 6.2069 6.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7864 -142.2285 -162.9714 5.1169 -9.8053 -13.9784

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