GENERAL INFO

Title: 000267609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N8O5
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: -1587.56500524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3071 4.0924 3.2605 6.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6098 -182.4507 -197.0615 -25.6268 31.5127 1.5146

JOB |

Energies

Energy Value Units
SCF Done: -1587.56497647 Eh
Zero-point correction 0.418878 Eh
Thermal correction to Energy 0.450486 Eh
Thermal correction to Enthalpy 0.451430 Eh
Thermal correction to Gibbs Free Energy 0.348260 Eh
Sum of electronic and zero-point Energies -1587.146099 Eh
Sum of electronic and thermal Energies -1587.114491 Eh
Sum of electronic and thermal Enthalpies -1587.113547 Eh
Sum of electronic and thermal Free Energies -1587.216717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3025 4.3731 -2.8807 6.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6630 -182.8520 -197.5757 23.0102 33.1203 -0.1525

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