GENERAL INFO

Title: cafenstrole_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369620
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H22N4O3S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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

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: -1466.15270458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4267 14.1726 2.2715 15.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6967 -159.6249 -148.5919 11.3153 -11.6798 0.0212

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Energies

Energy Value Units
SCF Done: -1466.15270458 Eh
Zero-point correction 0.371504 Eh
Thermal correction to Energy 0.396262 Eh
Thermal correction to Enthalpy 0.397206 Eh
Thermal correction to Gibbs Free Energy 0.316062 Eh
Sum of electronic and zero-point Energies -1465.781201 Eh
Sum of electronic and thermal Energies -1465.756442 Eh
Sum of electronic and thermal Enthalpies -1465.755498 Eh
Sum of electronic and thermal Free Energies -1465.836643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4267 14.1726 2.2715 15.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6967 -159.6249 -148.5920 11.3153 -11.6798 0.0212

JOB |

Energies

Energy Value Units
SCF Done: -1466.15270458 Eh

Energy Value Units
HF -1466.1527046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4267 14.1726 2.2715 15.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6967 -159.6249 -148.5920 11.3153 -11.6798 0.0212

JOB |

Energies

Energy Value Units
SCF Done: -1466.15270458 Eh

Energy Value Units
HF -1466.1527046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4267 14.1726 2.2715 15.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6967 -159.6249 -148.5920 11.3153 -11.6798 0.0212

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1466.27080689 Eh

Energy Value Units
HF -1466.2708069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1817 13.8815 2.2358 14.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8825 -158.5968 -147.8816 10.4493 -11.3811 -0.0045

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