GENERAL INFO

Title: 000190992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 8 O 5
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: -1587.54482183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9094 0.7741 -7.8624 7.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4626 -179.9676 -200.7596 11.4351 -0.7805 -0.7786

JOB |

Energies

Energy Value Units
SCF Done: -1587.54481471 Eh
Zero-point correction 0.419421 Eh
Thermal correction to Energy 0.450719 Eh
Thermal correction to Enthalpy 0.451663 Eh
Thermal correction to Gibbs Free Energy 0.348319 Eh
Sum of electronic and zero-point Energies -1587.125393 Eh
Sum of electronic and thermal Energies -1587.094096 Eh
Sum of electronic and thermal Enthalpies -1587.093152 Eh
Sum of electronic and thermal Free Energies -1587.196495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9704 -2.9726 7.3119 7.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8514 -180.3556 -199.0975 -11.7647 -3.5160 4.7626

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