GENERAL INFO

Title: Phosmet_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388036
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
-5.6530 -2.9418 -0.0298 6.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3483 -133.3681 -131.0277 3.1288 -12.4071 -4.0748

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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 0.245338 Eh
Thermal correction to Gibbs Free Energy 0.176433 Eh
Sum of electronic and zero-point Energies -1919.973687 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 -1920.022304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6530 -2.9418 -0.0298 6.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3483 -133.3681 -131.0277 3.1288 -12.4071 -4.0748

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
-5.6530 -2.9418 -0.0298 6.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3483 -133.3681 -131.0277 3.1288 -12.4071 -4.0748

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
-5.6530 -2.9418 -0.0298 6.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3483 -133.3681 -131.0277 3.1288 -12.4071 -4.0748

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1920.29417325 Eh

Energy Value Units
HF -1920.2941733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5391 -2.8290 -0.1652 6.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5311 -132.7395 -130.4557 3.2709 -12.3776 -4.0470

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