GENERAL INFO

Title: 000228115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142607
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: -1139.97717475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8339 -0.8127 -0.0006 9.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2641 -157.2685 -137.8532 0.8740 2.7025 0.2903

JOB |

Energies

Energy Value Units
SCF Done: -1139.97717001 Eh
Zero-point correction 0.344968 Eh
Thermal correction to Energy 0.368089 Eh
Thermal correction to Enthalpy 0.369033 Eh
Thermal correction to Gibbs Free Energy 0.291386 Eh
Sum of electronic and zero-point Energies -1139.632202 Eh
Sum of electronic and thermal Energies -1139.609081 Eh
Sum of electronic and thermal Enthalpies -1139.608137 Eh
Sum of electronic and thermal Free Energies -1139.685784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8378 -0.7494 -0.1463 9.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6683 -157.2066 -137.8350 1.1170 1.7368 1.0898

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