GENERAL INFO

Title: 000262116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21N5O4
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: -1385.70900058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2696 0.2758 2.5816 6.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4160 -164.5526 -166.3541 19.6027 -7.2234 -4.2464

JOB |

Energies

Energy Value Units
SCF Done: -1385.70902178 Eh
Zero-point correction 0.394738 Eh
Thermal correction to Energy 0.421810 Eh
Thermal correction to Enthalpy 0.422755 Eh
Thermal correction to Gibbs Free Energy 0.333870 Eh
Sum of electronic and zero-point Energies -1385.314284 Eh
Sum of electronic and thermal Energies -1385.287211 Eh
Sum of electronic and thermal Enthalpies -1385.286267 Eh
Sum of electronic and thermal Free Energies -1385.375152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6704 -0.5967 -1.0973 6.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2805 -164.9159 -171.7035 17.6304 1.7737 -5.0469

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