GENERAL INFO

Title: 000214902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23N7O5
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: -1571.51002499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1527 0.9294 -4.8220 10.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5421 -175.8718 -191.6769 -3.0071 -14.0622 7.6614

JOB |

Energies

Energy Value Units
SCF Done: -1571.51001905 Eh
Zero-point correction 0.430651 Eh
Thermal correction to Energy 0.462260 Eh
Thermal correction to Enthalpy 0.463204 Eh
Thermal correction to Gibbs Free Energy 0.360599 Eh
Sum of electronic and zero-point Energies -1571.079368 Eh
Sum of electronic and thermal Energies -1571.047759 Eh
Sum of electronic and thermal Enthalpies -1571.046815 Eh
Sum of electronic and thermal Free Energies -1571.149420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6244 -0.4866 5.7658 10.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0519 -173.2411 -194.2778 7.8929 5.5383 4.1099

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