GENERAL INFO

Title: Fosthiazate_CONF393_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388358
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H18NO3PS2
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: -1772.36725992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5450 -3.2086 -1.6588 4.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6043 -105.5499 -141.4429 3.0065 -12.4921 -6.1192

JOB |

Energies

Energy Value Units
SCF Done: -1772.36725992 Eh
Zero-point correction 0.274525 Eh
Thermal correction to Energy 0.293938 Eh
Thermal correction to Enthalpy 0.294883 Eh
Thermal correction to Gibbs Free Energy 0.225629 Eh
Sum of electronic and zero-point Energies -1772.092735 Eh
Sum of electronic and thermal Energies -1772.073321 Eh
Sum of electronic and thermal Enthalpies -1772.072377 Eh
Sum of electronic and thermal Free Energies -1772.141631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5450 -3.2086 -1.6588 4.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6043 -105.5499 -141.4429 3.0065 -12.4921 -6.1192

JOB |

Energies

Energy Value Units
SCF Done: -1772.36725992 Eh

Energy Value Units
HF -1772.3672599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5450 -3.2086 -1.6588 4.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6043 -105.5499 -141.4429 3.0065 -12.4921 -6.1192

JOB |

Energies

Energy Value Units
SCF Done: -1772.36725992 Eh

Energy Value Units
HF -1772.3672599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5450 -3.2086 -1.6588 4.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6043 -105.5499 -141.4429 3.0065 -12.4921 -6.1192

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1772.45207576 Eh

Energy Value Units
HF -1772.4520758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4105 -3.2621 -1.6400 4.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9221 -105.2527 -140.5142 2.9937 -12.3083 -6.0522

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