GENERAL INFO

Title: Phosalone_CONF182_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388049
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H15ClNO4PS2
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: -2420.35773147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8192 -1.7787 -0.9311 3.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2986 -169.8143 -152.3756 0.6936 -4.8840 10.9842

JOB |

Energies

Energy Value Units
SCF Done: -2420.35773147 Eh
Zero-point correction 0.266589 Eh
Thermal correction to Energy 0.288899 Eh
Thermal correction to Enthalpy 0.289843 Eh
Thermal correction to Gibbs Free Energy 0.212496 Eh
Sum of electronic and zero-point Energies -2420.091142 Eh
Sum of electronic and thermal Energies -2420.068833 Eh
Sum of electronic and thermal Enthalpies -2420.067888 Eh
Sum of electronic and thermal Free Energies -2420.145235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8192 -1.7787 -0.9311 3.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2986 -169.8143 -152.3756 0.6936 -4.8840 10.9842

JOB |

Energies

Energy Value Units
SCF Done: -2420.35773147 Eh

Energy Value Units
HF -2420.3577315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8192 -1.7787 -0.9311 3.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2986 -169.8144 -152.3756 0.6936 -4.8840 10.9842

JOB |

Energies

Energy Value Units
SCF Done: -2420.35773147 Eh

Energy Value Units
HF -2420.3577315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8192 -1.7787 -0.9311 3.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2986 -169.8143 -152.3756 0.6936 -4.8840 10.9842

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2420.46352087 Eh

Energy Value Units
HF -2420.4635209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6997 -1.7583 -1.0076 3.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9281 -168.5925 -151.4980 0.2752 -5.0298 10.7075

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