GENERAL INFO

Title: cafenstrole_CONF88_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369618
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: -1466.15203673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9583 13.9736 -3.9744 15.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0072 -159.7574 -145.2929 11.5953 9.0701 1.6407

JOB |

Energies

Energy Value Units
SCF Done: -1466.15203673 Eh
Zero-point correction 0.371443 Eh
Thermal correction to Energy 0.396237 Eh
Thermal correction to Enthalpy 0.397181 Eh
Thermal correction to Gibbs Free Energy 0.315460 Eh
Sum of electronic and zero-point Energies -1465.780593 Eh
Sum of electronic and thermal Energies -1465.755800 Eh
Sum of electronic and thermal Enthalpies -1465.754856 Eh
Sum of electronic and thermal Free Energies -1465.836576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9583 13.9736 -3.9744 15.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0072 -159.7574 -145.2929 11.5953 9.0701 1.6407

JOB |

Energies

Energy Value Units
SCF Done: -1466.15203673 Eh

Energy Value Units
HF -1466.1520367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9583 13.9736 -3.9744 15.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0072 -159.7574 -145.2929 11.5953 9.0701 1.6407

JOB |

Energies

Energy Value Units
SCF Done: -1466.15203673 Eh

Energy Value Units
HF -1466.1520367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9583 13.9736 -3.9744 15.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0072 -159.7574 -145.2929 11.5953 9.0701 1.6407

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1466.27005895 Eh

Energy Value Units
HF -1466.270059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7255 13.6817 -3.8977 14.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1023 -158.7265 -144.6824 10.7426 8.9462 1.5344

Report data Creative Commons License
This HTML file Creative Commons License