GENERAL INFO

Title: Famphur_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388444
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: -1959.64223116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8253 2.2363 1.7603 6.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0863 -122.5709 -139.5130 10.9029 15.6679 -3.9034

JOB |

Energies

Energy Value Units
SCF Done: -1959.64223116 Eh
Zero-point correction 0.266671 Eh
Thermal correction to Energy 0.288285 Eh
Thermal correction to Enthalpy 0.289229 Eh
Thermal correction to Gibbs Free Energy 0.212531 Eh
Sum of electronic and zero-point Energies -1959.375560 Eh
Sum of electronic and thermal Energies -1959.353946 Eh
Sum of electronic and thermal Enthalpies -1959.353002 Eh
Sum of electronic and thermal Free Energies -1959.429700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8253 2.2363 1.7603 6.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0863 -122.5709 -139.5130 10.9029 15.6679 -3.9034

JOB |

Energies

Energy Value Units
SCF Done: -1959.64223116 Eh

Energy Value Units
HF -1959.6422312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8253 2.2363 1.7603 6.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0863 -122.5709 -139.5130 10.9029 15.6679 -3.9034

JOB |

Energies

Energy Value Units
SCF Done: -1959.64223116 Eh

Energy Value Units
HF -1959.6422312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8253 2.2363 1.7603 6.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0863 -122.5709 -139.5130 10.9029 15.6679 -3.9034

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1959.79387637 Eh

Energy Value Units
HF -1959.7938764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6191 2.1351 1.4875 6.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0017 -122.1501 -138.2455 10.5917 15.9111 -3.7341

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