GENERAL INFO

Title: Terbufos_CONF563_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387812
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H21O2PS3
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: -2042.35343217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7062 -3.5019 -0.6502 6.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4094 -109.3435 -135.1180 -12.0535 -10.7901 -2.8013

JOB |

Energies

Energy Value Units
SCF Done: -2042.35343217 Eh
Zero-point correction 0.297664 Eh
Thermal correction to Energy 0.318849 Eh
Thermal correction to Enthalpy 0.319793 Eh
Thermal correction to Gibbs Free Energy 0.245062 Eh
Sum of electronic and zero-point Energies -2042.055768 Eh
Sum of electronic and thermal Energies -2042.034583 Eh
Sum of electronic and thermal Enthalpies -2042.033639 Eh
Sum of electronic and thermal Free Energies -2042.108370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7062 -3.5019 -0.6502 6.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4094 -109.3435 -135.1180 -12.0535 -10.7901 -2.8013

JOB |

Energies

Energy Value Units
SCF Done: -2042.35343217 Eh

Energy Value Units
HF -2042.3534322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7062 -3.5019 -0.6502 6.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4094 -109.3435 -135.1180 -12.0535 -10.7901 -2.8013

JOB |

Energies

Energy Value Units
SCF Done: -2042.35343217 Eh

Energy Value Units
HF -2042.3534322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7062 -3.5019 -0.6502 6.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4094 -109.3435 -135.1180 -12.0535 -10.7901 -2.8013

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2042.43274896 Eh

Energy Value Units
HF -2042.432749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6992 -3.4668 -0.8406 6.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2684 -109.3856 -133.7672 -11.8289 -11.0114 -2.8459

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