GENERAL INFO

Title: cafenstrole_CONF92_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369616
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: -1466.15203671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9589 13.9732 -3.9738 15.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9963 -159.7595 -145.2917 11.5963 9.0715 1.6403

JOB |

Energies

Energy Value Units
SCF Done: -1466.15203671 Eh
Zero-point correction 0.371443 Eh
Thermal correction to Energy 0.396237 Eh
Thermal correction to Enthalpy 0.397182 Eh
Thermal correction to Gibbs Free Energy 0.315450 Eh
Sum of electronic and zero-point Energies -1465.780594 Eh
Sum of electronic and thermal Energies -1465.755799 Eh
Sum of electronic and thermal Enthalpies -1465.754855 Eh
Sum of electronic and thermal Free Energies -1465.836587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9589 13.9732 -3.9738 15.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9963 -159.7595 -145.2917 11.5963 9.0715 1.6403

JOB |

Energies

Energy Value Units
SCF Done: -1466.15203671 Eh

Energy Value Units
HF -1466.1520367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9589 13.9732 -3.9738 15.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9963 -159.7595 -145.2917 11.5963 9.0715 1.6403

JOB |

Energies

Energy Value Units
SCF Done: -1466.15203671 Eh

Energy Value Units
HF -1466.1520367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9589 13.9732 -3.9738 15.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9963 -159.7595 -145.2917 11.5963 9.0715 1.6403

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1466.27006030 Eh

Energy Value Units
HF -1466.2700603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7261 13.6814 -3.8972 14.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0914 -158.7287 -144.6813 10.7434 8.9477 1.5341

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