GENERAL INFO

Title: Famphur_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388443
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

JOB |

Energies

Energy Value Units
SCF Done: -1959.64112893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0113 -1.6001 -1.6229 5.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7277 -131.4353 -132.6210 -24.2088 16.8825 6.6131

JOB |

Energies

Energy Value Units
SCF Done: -1959.64112893 Eh
Zero-point correction 0.266756 Eh
Thermal correction to Energy 0.288283 Eh
Thermal correction to Enthalpy 0.289227 Eh
Thermal correction to Gibbs Free Energy 0.213757 Eh
Sum of electronic and zero-point Energies -1959.374373 Eh
Sum of electronic and thermal Energies -1959.352846 Eh
Sum of electronic and thermal Enthalpies -1959.351902 Eh
Sum of electronic and thermal Free Energies -1959.427372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0113 -1.6001 -1.6229 5.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7277 -131.4353 -132.6210 -24.2088 16.8825 6.6131

JOB |

Energies

Energy Value Units
SCF Done: -1959.64112893 Eh

Energy Value Units
HF -1959.6411289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0113 -1.6001 -1.6229 5.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7277 -131.4353 -132.6210 -24.2088 16.8825 6.6131

JOB |

Energies

Energy Value Units
SCF Done: -1959.64112893 Eh

Energy Value Units
HF -1959.6411289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0113 -1.6001 -1.6229 5.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7277 -131.4353 -132.6210 -24.2088 16.8825 6.6131

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1959.79279531 Eh

Energy Value Units
HF -1959.7927953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9244 -1.3988 -1.5398 5.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1060 -130.7861 -131.5578 -23.8439 16.1560 6.4710

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