GENERAL INFO

Title: 000227090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N4O4
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: -1140.09142955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0005 6.6850 6.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9726 -133.4898 -143.8794 4.7674 0.0017 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1140.09142776 Eh
Zero-point correction 0.342588 Eh
Thermal correction to Energy 0.368371 Eh
Thermal correction to Enthalpy 0.369315 Eh
Thermal correction to Gibbs Free Energy 0.284998 Eh
Sum of electronic and zero-point Energies -1139.748840 Eh
Sum of electronic and thermal Energies -1139.723057 Eh
Sum of electronic and thermal Enthalpies -1139.722112 Eh
Sum of electronic and thermal Free Energies -1139.806430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0005 -6.6851 6.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5104 -132.9541 -145.7182 -5.6429 -0.0020 0.0008

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