GENERAL INFO

Title: Famphur_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388433
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: -1959.66789984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3171 -1.1615 -0.4575 7.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3435 -125.4600 -135.4808 -26.5719 34.8335 9.5121

JOB |

Energies

Energy Value Units
SCF Done: -1959.66789984 Eh
Zero-point correction 0.266282 Eh
Thermal correction to Energy 0.287855 Eh
Thermal correction to Enthalpy 0.288800 Eh
Thermal correction to Gibbs Free Energy 0.213547 Eh
Sum of electronic and zero-point Energies -1959.401618 Eh
Sum of electronic and thermal Energies -1959.380044 Eh
Sum of electronic and thermal Enthalpies -1959.379100 Eh
Sum of electronic and thermal Free Energies -1959.454353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3171 -1.1615 -0.4575 7.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3435 -125.4600 -135.4808 -26.5719 34.8335 9.5121

JOB |

Energies

Energy Value Units
SCF Done: -1959.66789984 Eh

Energy Value Units
HF -1959.6678998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3171 -1.1615 -0.4575 7.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3435 -125.4600 -135.4808 -26.5719 34.8335 9.5121

JOB |

Energies

Energy Value Units
SCF Done: -1959.66789984 Eh

Energy Value Units
HF -1959.6678998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3171 -1.1615 -0.4575 7.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3435 -125.4600 -135.4808 -26.5719 34.8335 9.5121

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1959.81485425 Eh

Energy Value Units
HF -1959.8148543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2305 -0.9485 -0.4856 7.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1651 -124.9414 -134.3129 -26.4836 33.9496 9.4700

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