GENERAL INFO

Title: 000128362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 N 6 O 6
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: -1667.46531234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8692 3.7252 -1.5134 7.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3639 -159.6576 -235.5755 5.6730 36.5539 -37.0834

JOB |

Energies

Energy Value Units
SCF Done: -1667.46526480 Eh
Zero-point correction 0.428959 Eh
Thermal correction to Energy 0.462215 Eh
Thermal correction to Enthalpy 0.463159 Eh
Thermal correction to Gibbs Free Energy 0.356455 Eh
Sum of electronic and zero-point Energies -1667.036306 Eh
Sum of electronic and thermal Energies -1667.003050 Eh
Sum of electronic and thermal Enthalpies -1667.002105 Eh
Sum of electronic and thermal Free Energies -1667.108810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8329 -2.7794 2.9759 7.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.2703 -174.2530 -208.8035 -12.8960 -36.9400 -43.4564

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