GENERAL INFO

Title: 000191879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1140.12575612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3164 2.6090 4.1777 5.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3848 -155.9845 -126.4689 4.5028 3.1123 7.4677

JOB |

Energies

Energy Value Units
SCF Done: -1140.12583379 Eh
Zero-point correction 0.354154 Eh
Thermal correction to Energy 0.374160 Eh
Thermal correction to Enthalpy 0.375105 Eh
Thermal correction to Gibbs Free Energy 0.309139 Eh
Sum of electronic and zero-point Energies -1139.771680 Eh
Sum of electronic and thermal Energies -1139.751673 Eh
Sum of electronic and thermal Enthalpies -1139.750729 Eh
Sum of electronic and thermal Free Energies -1139.816694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4208 -3.5717 -3.3177 5.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1193 -147.3696 -136.6233 -2.8962 -0.3766 16.7520

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