GENERAL INFO

Title: Famphur_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388441
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: -1959.64223111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8241 2.2351 1.7608 6.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1152 -122.5659 -139.5102 -10.9017 -15.6651 -3.9085

JOB |

Energies

Energy Value Units
SCF Done: -1959.64223111 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 0.212532 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 -1959.429699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8241 2.2351 1.7608 6.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1152 -122.5659 -139.5102 -10.9017 -15.6651 -3.9085

JOB |

Energies

Energy Value Units
SCF Done: -1959.64223111 Eh

Energy Value Units
HF -1959.6422311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8241 2.2351 1.7608 6.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1152 -122.5659 -139.5102 -10.9017 -15.6651 -3.9085

JOB |

Energies

Energy Value Units
SCF Done: -1959.64223111 Eh

Energy Value Units
HF -1959.6422311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8241 2.2351 1.7608 6.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1152 -122.5659 -139.5102 -10.9017 -15.6651 -3.9085

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1959.79387304 Eh

Energy Value Units
HF -1959.793873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6180 2.1338 1.4880 6.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0287 -122.1456 -138.2427 -10.5909 -15.9084 -3.7391

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