GENERAL INFO

Title: Benfuracarb_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388770
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: -1664.49664334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1482 0.9794 3.7925 4.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1996 -177.8257 -179.3803 -2.4585 2.6059 -13.4943

JOB |

Energies

Energy Value Units
SCF Done: -1664.49664334 Eh
Zero-point correction 0.483218 Eh
Thermal correction to Energy 0.513266 Eh
Thermal correction to Enthalpy 0.514210 Eh
Thermal correction to Gibbs Free Energy 0.422222 Eh
Sum of electronic and zero-point Energies -1664.013425 Eh
Sum of electronic and thermal Energies -1663.983378 Eh
Sum of electronic and thermal Enthalpies -1663.982433 Eh
Sum of electronic and thermal Free Energies -1664.074422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1482 0.9794 3.7925 4.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1996 -177.8257 -179.3803 -2.4585 2.6059 -13.4943

JOB |

Energies

Energy Value Units
SCF Done: -1664.49664334 Eh

Energy Value Units
HF -1664.4966433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1482 0.9794 3.7925 4.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1996 -177.8257 -179.3803 -2.4585 2.6059 -13.4943

JOB |

Energies

Energy Value Units
SCF Done: -1664.49664334 Eh

Energy Value Units
HF -1664.4966433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1482 0.9794 3.7925 4.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1996 -177.8257 -179.3803 -2.4585 2.6059 -13.4943

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1664.59227027 Eh

Energy Value Units
HF -1664.5922703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0052 1.0597 3.6932 3.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8950 -177.3099 -179.1440 -2.4168 2.6901 -13.4232

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