GENERAL INFO

Title: 000260126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159793
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: -1385.70595696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0098 6.1507 1.3127 6.2892

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4971 -177.5999 -165.0784 -2.0724 3.2177 -4.6577

JOB |

Energies

Energy Value Units
SCF Done: -1385.70598803 Eh
Zero-point correction 0.394617 Eh
Thermal correction to Energy 0.421765 Eh
Thermal correction to Enthalpy 0.422709 Eh
Thermal correction to Gibbs Free Energy 0.332621 Eh
Sum of electronic and zero-point Energies -1385.311371 Eh
Sum of electronic and thermal Energies -1385.284223 Eh
Sum of electronic and thermal Enthalpies -1385.283279 Eh
Sum of electronic and thermal Free Energies -1385.373367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3179 -6.0674 -1.6253 6.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3914 -177.4631 -165.8122 0.3668 -3.6442 -5.5296

Report data Creative Commons License
This HTML file Creative Commons License