GENERAL INFO

Title: Famphur_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388434
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H16NO5PS2
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: -1959.66645525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5701 0.2162 4.5411 9.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3730 -116.5412 -141.4892 4.1025 25.6215 -2.8856

JOB |

Energies

Energy Value Units
SCF Done: -1959.66645525 Eh
Zero-point correction 0.266053 Eh
Thermal correction to Energy 0.287824 Eh
Thermal correction to Enthalpy 0.288768 Eh
Thermal correction to Gibbs Free Energy 0.211522 Eh
Sum of electronic and zero-point Energies -1959.400402 Eh
Sum of electronic and thermal Energies -1959.378631 Eh
Sum of electronic and thermal Enthalpies -1959.377687 Eh
Sum of electronic and thermal Free Energies -1959.454934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5701 0.2162 4.5411 9.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3730 -116.5412 -141.4892 4.1025 25.6215 -2.8856

JOB |

Energies

Energy Value Units
SCF Done: -1959.66645525 Eh

Energy Value Units
HF -1959.6664553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5701 0.2162 4.5411 9.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3730 -116.5412 -141.4892 4.1025 25.6215 -2.8856

JOB |

Energies

Energy Value Units
SCF Done: -1959.66645525 Eh

Energy Value Units
HF -1959.6664553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5701 0.2162 4.5411 9.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3730 -116.5412 -141.4892 4.1025 25.6215 -2.8856

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1959.81328878 Eh

Energy Value Units
HF -1959.8132888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3973 0.1925 4.0927 9.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6498 -116.0771 -140.2745 4.1185 26.0138 -2.8502

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