GENERAL INFO

Title: 000245208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17N5O6
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: -1495.30354332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2228 -3.6265 -0.9168 7.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3916 -161.1542 -200.9996 -12.4076 0.4781 4.3493

JOB |

Energies

Energy Value Units
SCF Done: -1495.30359479 Eh
Zero-point correction 0.346318 Eh
Thermal correction to Energy 0.374426 Eh
Thermal correction to Enthalpy 0.375370 Eh
Thermal correction to Gibbs Free Energy 0.283796 Eh
Sum of electronic and zero-point Energies -1494.957277 Eh
Sum of electronic and thermal Energies -1494.929169 Eh
Sum of electronic and thermal Enthalpies -1494.928225 Eh
Sum of electronic and thermal Free Energies -1495.019799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7453 2.5627 0.8053 7.2605

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7240 -159.1882 -199.9971 -5.5948 -2.9465 8.8658

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