GENERAL INFO

Title: /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319871
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C16H24N4O8
Calculation type: Geometry optimization Minimum
Method(s): RHF RPBEPBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -4 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1437.59865037 Eh

Energy Value Units
HF -1437.5986504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-163.7756 -61.5504 -254.7874 309.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-1772.4457 -577.0082 -3763.9136 -522.4895 -2181.6499 -825.8109

JOB |

Energies

Energy Value Units
SCF Done: -1444.53073590 Eh

Energy Value Units
HF -1444.5307359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-163.8234 -60.7512 -254.9588 309.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-1771.8665 -568.3009 -3767.5558 -515.8732 -2180.8593 -815.4060

JOB |

Energies

Energy Value Units
SCF Done: -1444.53073590 Eh

Energy Value Units
HF -1444.5307359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-163.8234 -60.7512 -254.9588 309.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-1771.8666 -568.3009 -3767.5558 -515.8732 -2180.8593 -815.4060

JOB |

Energies

Energy Value Units
SCF Done: -1444.53284208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-159.4040 -58.6619 -254.4115 305.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-1653.9697 -598.4596 -3730.9679 -483.5394 -2105.9989 -777.2146

JOB |

Energies

Energy Value Units
SCF Done: -1444.53284208 Eh
Zero-point correction 0.402893 Eh
Thermal correction to Energy 0.431294 Eh
Thermal correction to Enthalpy 0.432239 Eh
Thermal correction to Gibbs Free Energy 0.340169 Eh
Sum of electronic and zero-point Energies -1444.129949 Eh
Sum of electronic and thermal Energies -1444.101548 Eh
Sum of electronic and thermal Enthalpies -1444.100603 Eh
Sum of electronic and thermal Free Energies -1444.192673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-159.4040 -58.6619 -254.4115 305.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-1653.9697 -598.4596 -3730.9679 -483.5394 -2105.9989 -777.2146

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