GENERAL INFO

Title: 000266349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N4O4
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: -1141.35171464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1864 -1.5518 1.2097 7.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9433 -147.7144 -144.4716 12.6696 3.2097 3.2028

JOB |

Energies

Energy Value Units
SCF Done: -1141.35168028 Eh
Zero-point correction 0.375197 Eh
Thermal correction to Energy 0.395646 Eh
Thermal correction to Enthalpy 0.396590 Eh
Thermal correction to Gibbs Free Energy 0.325414 Eh
Sum of electronic and zero-point Energies -1140.976483 Eh
Sum of electronic and thermal Energies -1140.956035 Eh
Sum of electronic and thermal Enthalpies -1140.955090 Eh
Sum of electronic and thermal Free Energies -1141.026266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1706 1.8133 0.8919 7.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8432 -148.7680 -143.6447 11.1923 -5.3761 -3.0922

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