GENERAL INFO

Title: Phosmet_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388037
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: -1920.19873666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6533 -2.9422 -0.0297 6.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3502 -133.3673 -131.0271 3.1289 -12.4045 -4.0759

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Energies

Energy Value Units
SCF Done: -1920.19873666 Eh
Zero-point correction 0.225049 Eh
Thermal correction to Energy 0.244393 Eh
Thermal correction to Enthalpy 0.245337 Eh
Thermal correction to Gibbs Free Energy 0.176430 Eh
Sum of electronic and zero-point Energies -1919.973687 Eh
Sum of electronic and thermal Energies -1919.954344 Eh
Sum of electronic and thermal Enthalpies -1919.953399 Eh
Sum of electronic and thermal Free Energies -1920.022307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6533 -2.9422 -0.0297 6.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3502 -133.3673 -131.0271 3.1289 -12.4045 -4.0759

JOB |

Energies

Energy Value Units
SCF Done: -1920.19873666 Eh

Energy Value Units
HF -1920.1987367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6533 -2.9422 -0.0297 6.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3502 -133.3673 -131.0271 3.1289 -12.4045 -4.0759

JOB |

Energies

Energy Value Units
SCF Done: -1920.19873666 Eh

Energy Value Units
HF -1920.1987367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6533 -2.9422 -0.0297 6.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3502 -133.3673 -131.0271 3.1289 -12.4045 -4.0759

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1920.29417296 Eh

Energy Value Units
HF -1920.294173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5394 -2.8294 -0.1651 6.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5329 -132.7387 -130.4551 3.2710 -12.3752 -4.0480

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