GENERAL INFO

Title: 000041523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27435
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: -1140.16990205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7418 2.0137 -2.2254 3.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4423 -129.7833 -138.4384 -1.1148 -7.0694 3.7239

JOB |

Energies

Energy Value Units
SCF Done: -1140.16989643 Eh
Zero-point correction 0.347663 Eh
Thermal correction to Energy 0.372177 Eh
Thermal correction to Enthalpy 0.373121 Eh
Thermal correction to Gibbs Free Energy 0.291342 Eh
Sum of electronic and zero-point Energies -1139.822233 Eh
Sum of electronic and thermal Energies -1139.797720 Eh
Sum of electronic and thermal Enthalpies -1139.796776 Eh
Sum of electronic and thermal Free Energies -1139.878554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4406 1.5842 2.7307 3.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8327 -128.7086 -137.1389 2.7299 -7.1794 -1.1361

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