GENERAL INFO

Title: Benfuracarb_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388771
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H30N2O5S
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: -1664.49496603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2246 2.1597 2.7603 3.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3623 -182.4782 -170.3514 -2.3277 4.0781 -9.5269

JOB |

Energies

Energy Value Units
SCF Done: -1664.49496603 Eh
Zero-point correction 0.483068 Eh
Thermal correction to Energy 0.513137 Eh
Thermal correction to Enthalpy 0.514082 Eh
Thermal correction to Gibbs Free Energy 0.421534 Eh
Sum of electronic and zero-point Energies -1664.011898 Eh
Sum of electronic and thermal Energies -1663.981829 Eh
Sum of electronic and thermal Enthalpies -1663.980884 Eh
Sum of electronic and thermal Free Energies -1664.073432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2246 2.1597 2.7603 3.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3623 -182.4782 -170.3514 -2.3277 4.0781 -9.5269

JOB |

Energies

Energy Value Units
SCF Done: -1664.49496603 Eh

Energy Value Units
HF -1664.494966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2246 2.1597 2.7603 3.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3623 -182.4782 -170.3514 -2.3277 4.0781 -9.5269

JOB |

Energies

Energy Value Units
SCF Done: -1664.49496603 Eh

Energy Value Units
HF -1664.494966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2246 2.1597 2.7603 3.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3623 -182.4782 -170.3514 -2.3277 4.0781 -9.5269

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1664.59046944 Eh

Energy Value Units
HF -1664.5904694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0653 2.2288 2.6990 3.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1836 -181.9957 -170.2352 -2.1495 4.0517 -9.6283

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