GENERAL INFO

Title: pyrimisulfan_CONF55_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430950
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: -1835.04401046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7884 2.0850 9.5120 11.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9360 -164.5218 -184.3601 2.8280 -19.6117 6.4097

JOB |

Energies

Energy Value Units
SCF Done: -1835.04401046 Eh
Zero-point correction 0.355178 Eh
Thermal correction to Energy 0.382728 Eh
Thermal correction to Enthalpy 0.383672 Eh
Thermal correction to Gibbs Free Energy 0.296006 Eh
Sum of electronic and zero-point Energies -1834.688833 Eh
Sum of electronic and thermal Energies -1834.661282 Eh
Sum of electronic and thermal Enthalpies -1834.660338 Eh
Sum of electronic and thermal Free Energies -1834.748005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7884 2.0850 9.5120 11.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9361 -164.5218 -184.3601 2.8280 -19.6117 6.4097

JOB |

Energies

Energy Value Units
SCF Done: -1835.04401046 Eh

Energy Value Units
HF -1835.0440105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7884 2.0850 9.5120 11.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9360 -164.5218 -184.3601 2.8280 -19.6117 6.4097

JOB |

Energies

Energy Value Units
SCF Done: -1835.04401046 Eh

Energy Value Units
HF -1835.0440105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7884 2.0850 9.5120 11.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9360 -164.5218 -184.3601 2.8280 -19.6117 6.4097

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1835.19067497 Eh

Energy Value Units
HF -1835.190675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7929 1.7951 9.2643 11.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9328 -163.4452 -182.8894 2.1546 -18.7669 5.7958

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