GENERAL INFO

Title: Famphur_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388430
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: -1959.66773681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0657 1.6498 1.0035 7.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0377 -126.2426 -134.6799 29.2071 -32.9383 9.5753

JOB |

Energies

Energy Value Units
SCF Done: -1959.66773681 Eh
Zero-point correction 0.266263 Eh
Thermal correction to Energy 0.287869 Eh
Thermal correction to Enthalpy 0.288813 Eh
Thermal correction to Gibbs Free Energy 0.213439 Eh
Sum of electronic and zero-point Energies -1959.401474 Eh
Sum of electronic and thermal Energies -1959.379868 Eh
Sum of electronic and thermal Enthalpies -1959.378923 Eh
Sum of electronic and thermal Free Energies -1959.454298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0657 1.6498 1.0035 7.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0377 -126.2426 -134.6799 29.2071 -32.9383 9.5753

JOB |

Energies

Energy Value Units
SCF Done: -1959.66773681 Eh

Energy Value Units
HF -1959.6677368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0657 1.6498 1.0035 7.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0377 -126.2426 -134.6799 29.2071 -32.9383 9.5753

JOB |

Energies

Energy Value Units
SCF Done: -1959.66773681 Eh

Energy Value Units
HF -1959.6677368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0657 1.6498 1.0035 7.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0377 -126.2426 -134.6799 29.2071 -32.9383 9.5753

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1959.81473549 Eh

Energy Value Units
HF -1959.8147355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9944 1.4231 1.0166 7.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7631 -125.7190 -133.5314 29.0309 -32.0968 9.5364

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