GENERAL INFO

Title: 000018513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 4 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: -1178.06737107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7081 -0.5174 1.1937 9.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7714 -131.4868 -157.4971 -10.9503 -12.3200 12.9173

JOB |

Energies

Energy Value Units
SCF Done: -1178.06733705 Eh
Zero-point correction 0.350891 Eh
Thermal correction to Energy 0.375712 Eh
Thermal correction to Enthalpy 0.376657 Eh
Thermal correction to Gibbs Free Energy 0.291812 Eh
Sum of electronic and zero-point Energies -1177.716446 Eh
Sum of electronic and thermal Energies -1177.691625 Eh
Sum of electronic and thermal Enthalpies -1177.690680 Eh
Sum of electronic and thermal Free Energies -1177.775525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7919 -0.0745 -0.2455 9.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5301 -126.5586 -160.4196 -14.4106 -1.7076 -4.3747

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