GENERAL INFO

Title: Phosalone_CONF137_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388042
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2420.37686935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1551 1.4128 1.5705 4.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7073 -171.2034 -137.7822 -12.3150 8.5312 7.1758

JOB |

Energies

Energy Value Units
SCF Done: -2420.37686935 Eh
Zero-point correction 0.265866 Eh
Thermal correction to Energy 0.288105 Eh
Thermal correction to Enthalpy 0.289049 Eh
Thermal correction to Gibbs Free Energy 0.212522 Eh
Sum of electronic and zero-point Energies -2420.111003 Eh
Sum of electronic and thermal Energies -2420.088765 Eh
Sum of electronic and thermal Enthalpies -2420.087820 Eh
Sum of electronic and thermal Free Energies -2420.164348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1551 1.4128 1.5705 4.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7073 -171.2034 -137.7822 -12.3150 8.5312 7.1758

JOB |

Energies

Energy Value Units
SCF Done: -2420.37686935 Eh

Energy Value Units
HF -2420.3768693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1551 1.4128 1.5705 4.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7073 -171.2034 -137.7822 -12.3150 8.5312 7.1758

JOB |

Energies

Energy Value Units
SCF Done: -2420.37686935 Eh

Energy Value Units
HF -2420.3768693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1551 1.4128 1.5705 4.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7073 -171.2034 -137.7822 -12.3150 8.5312 7.1758

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2420.47994516 Eh

Energy Value Units
HF -2420.4799452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0253 1.6152 1.6003 4.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1677 -170.4115 -137.0774 -12.0609 8.1414 6.9918

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