GENERAL INFO

Title: Benfuracarb_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388773
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: -1664.49655345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3054 1.9648 2.4827 3.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9225 -189.5960 -169.9593 -4.3097 1.5591 -8.5270

JOB |

Energies

Energy Value Units
SCF Done: -1664.49655345 Eh
Zero-point correction 0.483155 Eh
Thermal correction to Energy 0.513287 Eh
Thermal correction to Enthalpy 0.514232 Eh
Thermal correction to Gibbs Free Energy 0.421637 Eh
Sum of electronic and zero-point Energies -1664.013399 Eh
Sum of electronic and thermal Energies -1663.983266 Eh
Sum of electronic and thermal Enthalpies -1663.982322 Eh
Sum of electronic and thermal Free Energies -1664.074917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3054 1.9648 2.4827 3.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9225 -189.5960 -169.9593 -4.3097 1.5591 -8.5270

JOB |

Energies

Energy Value Units
SCF Done: -1664.49655345 Eh

Energy Value Units
HF -1664.4965535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3054 1.9648 2.4827 3.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9225 -189.5960 -169.9593 -4.3097 1.5591 -8.5270

JOB |

Energies

Energy Value Units
SCF Done: -1664.49655345 Eh

Energy Value Units
HF -1664.4965535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3054 1.9648 2.4827 3.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9225 -189.5960 -169.9593 -4.3097 1.5591 -8.5270

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1664.59211892 Eh

Energy Value Units
HF -1664.5921189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1623 1.9962 2.3857 3.3207

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6443 -189.1516 -169.8053 -4.1643 1.6085 -8.6319

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