GENERAL INFO

Title: Phosmet_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388035
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H12NO4PS2
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: -1920.19873669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6521 -2.9429 -0.0302 6.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3463 -133.3635 -131.0320 -3.1305 12.4063 -4.0778

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Energies

Energy Value Units
SCF Done: -1920.19873669 Eh
Zero-point correction 0.225051 Eh
Thermal correction to Energy 0.244394 Eh
Thermal correction to Enthalpy 0.245338 Eh
Thermal correction to Gibbs Free Energy 0.176434 Eh
Sum of electronic and zero-point Energies -1919.973686 Eh
Sum of electronic and thermal Energies -1919.954343 Eh
Sum of electronic and thermal Enthalpies -1919.953399 Eh
Sum of electronic and thermal Free Energies -1920.022302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6521 -2.9429 -0.0302 6.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3463 -133.3635 -131.0320 -3.1305 12.4063 -4.0778

JOB |

Energies

Energy Value Units
SCF Done: -1920.19873669 Eh

Energy Value Units
HF -1920.1987367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6521 -2.9429 -0.0302 6.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3463 -133.3635 -131.0320 -3.1305 12.4063 -4.0778

JOB |

Energies

Energy Value Units
SCF Done: -1920.19873669 Eh

Energy Value Units
HF -1920.1987367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6521 -2.9429 -0.0302 6.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3463 -133.3635 -131.0320 -3.1305 12.4063 -4.0778

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1920.29417360 Eh

Energy Value Units
HF -1920.2941736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5382 -2.8299 -0.1656 6.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5289 -132.7352 -130.4598 -3.2727 12.3768 -4.0497

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