GENERAL INFO

Title: /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319869
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C10H12N2O8
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: -1094.44132332 Eh

Energy Value Units
HF -1094.4413233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.9119 0.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-437.0194 -215.9562 -213.6493 1.6753 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1099.48851383 Eh

Energy Value Units
HF -1099.4885138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.8641 0.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-431.3667 -215.5915 -213.6446 0.9753 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1099.48851383 Eh

Energy Value Units
HF -1099.4885138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.8641 0.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-431.3667 -215.5915 -213.6446 0.9753 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1099.51135080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1526 -1.2429 -2.1777 2.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-424.8355 -186.7779 -227.7141 6.6881 -12.8562 -4.5422

JOB |

Energies

Energy Value Units
SCF Done: -1099.51135080 Eh
Zero-point correction 0.223845 Eh
Thermal correction to Energy 0.244181 Eh
Thermal correction to Enthalpy 0.245125 Eh
Thermal correction to Gibbs Free Energy 0.170757 Eh
Sum of electronic and zero-point Energies -1099.287505 Eh
Sum of electronic and thermal Energies -1099.267170 Eh
Sum of electronic and thermal Enthalpies -1099.266226 Eh
Sum of electronic and thermal Free Energies -1099.340594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1526 -1.2429 -2.1777 2.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-424.8355 -186.7779 -227.7141 6.6881 -12.8562 -4.5422

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