GENERAL INFO

Title: Fosthiazate_CONF567_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388355
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: -1772.36814042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2274 -4.7976 -12.6034 14.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4327 -117.3821 -128.5313 3.1759 10.9634 -9.2772

JOB |

Energies

Energy Value Units
SCF Done: -1772.36814042 Eh
Zero-point correction 0.274493 Eh
Thermal correction to Energy 0.293943 Eh
Thermal correction to Enthalpy 0.294888 Eh
Thermal correction to Gibbs Free Energy 0.225725 Eh
Sum of electronic and zero-point Energies -1772.093647 Eh
Sum of electronic and thermal Energies -1772.074197 Eh
Sum of electronic and thermal Enthalpies -1772.073253 Eh
Sum of electronic and thermal Free Energies -1772.142416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2274 -4.7976 -12.6034 14.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4327 -117.3821 -128.5313 3.1759 10.9634 -9.2772

JOB |

Energies

Energy Value Units
SCF Done: -1772.36814042 Eh

Energy Value Units
HF -1772.3681404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2274 -4.7976 -12.6034 14.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4327 -117.3821 -128.5313 3.1759 10.9634 -9.2772

JOB |

Energies

Energy Value Units
SCF Done: -1772.36814042 Eh

Energy Value Units
HF -1772.3681404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2274 -4.7976 -12.6034 14.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4327 -117.3821 -128.5313 3.1759 10.9634 -9.2772

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1772.45280899 Eh

Energy Value Units
HF -1772.452809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1495 -4.7917 -12.4969 14.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0047 -116.8452 -127.5137 3.0686 10.9243 -9.2560

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