GENERAL INFO

Title: 000244122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23N7O6
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: -1608.41701658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6102 -12.7298 1.5362 14.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.6494 -207.4217 -190.6758 32.9169 21.3410 4.3873

JOB |

Energies

Energy Value Units
SCF Done: -1608.41694989 Eh
Zero-point correction 0.431102 Eh
Thermal correction to Energy 0.460670 Eh
Thermal correction to Enthalpy 0.461614 Eh
Thermal correction to Gibbs Free Energy 0.364231 Eh
Sum of electronic and zero-point Energies -1607.985848 Eh
Sum of electronic and thermal Energies -1607.956280 Eh
Sum of electronic and thermal Enthalpies -1607.955336 Eh
Sum of electronic and thermal Free Energies -1608.052719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7744 -12.5367 2.2465 14.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.1259 -208.0851 -190.9180 35.6938 16.9642 6.4841

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