GENERAL INFO

Title: Phosmet_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388034
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: -1920.19873668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6532 -2.9429 -0.0297 6.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3474 -133.3658 -131.0307 3.1281 -12.4062 -4.0769

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Energies

Energy Value Units
SCF Done: -1920.19873668 Eh
Zero-point correction 0.225050 Eh
Thermal correction to Energy 0.244393 Eh
Thermal correction to Enthalpy 0.245337 Eh
Thermal correction to Gibbs Free Energy 0.176435 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 -1920.022301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6532 -2.9429 -0.0297 6.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3474 -133.3658 -131.0307 3.1281 -12.4062 -4.0769

JOB |

Energies

Energy Value Units
SCF Done: -1920.19873668 Eh

Energy Value Units
HF -1920.1987367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6532 -2.9429 -0.0297 6.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3474 -133.3658 -131.0307 3.1281 -12.4062 -4.0769

JOB |

Energies

Energy Value Units
SCF Done: -1920.19873668 Eh

Energy Value Units
HF -1920.1987367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6532 -2.9429 -0.0297 6.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3474 -133.3658 -131.0307 3.1281 -12.4062 -4.0769

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1920.29417377 Eh

Energy Value Units
HF -1920.2941738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5393 -2.8300 -0.1651 6.2225

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5300 -132.7374 -130.4585 3.2704 -12.3769 -4.0489

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