GENERAL INFO

Title: 000274982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N6O5
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: -1516.25589272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6810 4.0744 -0.6150 5.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2054 -166.6804 -173.8708 13.3434 5.0599 1.8344

JOB |

Energies

Energy Value Units
SCF Done: -1516.25584481 Eh
Zero-point correction 0.415350 Eh
Thermal correction to Energy 0.445759 Eh
Thermal correction to Enthalpy 0.446703 Eh
Thermal correction to Gibbs Free Energy 0.346449 Eh
Sum of electronic and zero-point Energies -1515.840495 Eh
Sum of electronic and thermal Energies -1515.810086 Eh
Sum of electronic and thermal Enthalpies -1515.809142 Eh
Sum of electronic and thermal Free Energies -1515.909395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5125 -4.1901 -0.7984 5.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3389 -168.5383 -173.7921 14.9753 -3.7527 -2.0892

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