GENERAL INFO

Title: 000259663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N6O6
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: -1553.28459466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2057 -3.7097 -2.9596 6.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7112 -155.4690 -187.5118 8.2502 6.5414 2.1031

JOB |

Energies

Energy Value Units
SCF Done: -1553.28455904 Eh
Zero-point correction 0.413759 Eh
Thermal correction to Energy 0.443682 Eh
Thermal correction to Enthalpy 0.444626 Eh
Thermal correction to Gibbs Free Energy 0.348830 Eh
Sum of electronic and zero-point Energies -1552.870800 Eh
Sum of electronic and thermal Energies -1552.840878 Eh
Sum of electronic and thermal Enthalpies -1552.839933 Eh
Sum of electronic and thermal Free Energies -1552.935729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1944 3.9429 2.6592 6.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9473 -154.7386 -188.1198 -8.5669 -6.3272 -0.5933

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