GENERAL INFO

Title: Fosthiazate_CONF284_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388359
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: -1772.36890523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4319 3.5484 5.4343 6.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7578 -120.8668 -129.1826 -9.9080 3.8132 15.7975

JOB |

Energies

Energy Value Units
SCF Done: -1772.36890523 Eh
Zero-point correction 0.274473 Eh
Thermal correction to Energy 0.293860 Eh
Thermal correction to Enthalpy 0.294804 Eh
Thermal correction to Gibbs Free Energy 0.225843 Eh
Sum of electronic and zero-point Energies -1772.094432 Eh
Sum of electronic and thermal Energies -1772.075046 Eh
Sum of electronic and thermal Enthalpies -1772.074101 Eh
Sum of electronic and thermal Free Energies -1772.143062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4319 3.5484 5.4343 6.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7578 -120.8668 -129.1826 -9.9080 3.8132 15.7975

JOB |

Energies

Energy Value Units
SCF Done: -1772.36890523 Eh

Energy Value Units
HF -1772.3689052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4319 3.5484 5.4343 6.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7578 -120.8668 -129.1826 -9.9080 3.8132 15.7975

JOB |

Energies

Energy Value Units
SCF Done: -1772.36890523 Eh

Energy Value Units
HF -1772.3689052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4319 3.5484 5.4343 6.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7578 -120.8668 -129.1826 -9.9080 3.8132 15.7975

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1772.45357168 Eh

Energy Value Units
HF -1772.4535717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5064 3.4858 5.2113 6.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6303 -120.1271 -128.2140 -9.7049 3.6804 15.8992

Report data Creative Commons License
This HTML file Creative Commons License