GENERAL INFO

Title: pyrimisulfan_CONF57_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430948
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H19F2N3O6S
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: -1835.04400998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7849 2.0857 9.5095 11.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9044 -164.5253 -184.3646 2.8118 -19.6075 6.4014

JOB |

Energies

Energy Value Units
SCF Done: -1835.04400998 Eh
Zero-point correction 0.355174 Eh
Thermal correction to Energy 0.382727 Eh
Thermal correction to Enthalpy 0.383671 Eh
Thermal correction to Gibbs Free Energy 0.295994 Eh
Sum of electronic and zero-point Energies -1834.688836 Eh
Sum of electronic and thermal Energies -1834.661283 Eh
Sum of electronic and thermal Enthalpies -1834.660339 Eh
Sum of electronic and thermal Free Energies -1834.748016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7849 2.0857 9.5095 11.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9044 -164.5253 -184.3646 2.8118 -19.6075 6.4014

JOB |

Energies

Energy Value Units
SCF Done: -1835.04400998 Eh

Energy Value Units
HF -1835.04401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7849 2.0857 9.5095 11.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9044 -164.5253 -184.3646 2.8118 -19.6075 6.4014

JOB |

Energies

Energy Value Units
SCF Done: -1835.04400998 Eh

Energy Value Units
HF -1835.04401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7849 2.0857 9.5095 11.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9044 -164.5253 -184.3646 2.8118 -19.6075 6.4014

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1835.19067457 Eh

Energy Value Units
HF -1835.1906746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7895 1.7957 9.2619 11.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9016 -163.4489 -182.8936 2.1389 -18.7627 5.7875

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