GENERAL INFO

Title: 000174265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 5 O 4
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: -1269.17203726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1076 4.5134 0.1858 7.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5584 -119.5042 -163.8744 -2.6365 11.5380 1.6259

JOB |

Energies

Energy Value Units
SCF Done: -1269.17202345 Eh
Zero-point correction 0.330735 Eh
Thermal correction to Energy 0.355129 Eh
Thermal correction to Enthalpy 0.356073 Eh
Thermal correction to Gibbs Free Energy 0.274453 Eh
Sum of electronic and zero-point Energies -1268.841288 Eh
Sum of electronic and thermal Energies -1268.816895 Eh
Sum of electronic and thermal Enthalpies -1268.815950 Eh
Sum of electronic and thermal Free Energies -1268.897570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4299 -3.9966 0.6205 7.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2527 -120.7853 -162.7614 -9.3824 -9.0950 -7.7910

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