GENERAL INFO

Title: Terbufos_CONF645_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387810
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: -2042.35240620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0086 -3.6968 -2.1817 6.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5455 -107.8102 -128.6008 -6.8703 0.2573 2.1769

JOB |

Energies

Energy Value Units
SCF Done: -2042.35240620 Eh
Zero-point correction 0.298058 Eh
Thermal correction to Energy 0.319008 Eh
Thermal correction to Enthalpy 0.319952 Eh
Thermal correction to Gibbs Free Energy 0.247746 Eh
Sum of electronic and zero-point Energies -2042.054348 Eh
Sum of electronic and thermal Energies -2042.033398 Eh
Sum of electronic and thermal Enthalpies -2042.032454 Eh
Sum of electronic and thermal Free Energies -2042.104661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0086 -3.6969 -2.1817 6.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5455 -107.8102 -128.6008 -6.8703 0.2573 2.1769

JOB |

Energies

Energy Value Units
SCF Done: -2042.35240620 Eh

Energy Value Units
HF -2042.3524062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0086 -3.6969 -2.1817 6.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5455 -107.8102 -128.6008 -6.8703 0.2573 2.1769

JOB |

Energies

Energy Value Units
SCF Done: -2042.35240620 Eh

Energy Value Units
HF -2042.3524062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0086 -3.6969 -2.1817 6.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5455 -107.8102 -128.6008 -6.8703 0.2573 2.1769

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2042.43138176 Eh

Energy Value Units
HF -2042.4313818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1119 -3.6327 -2.2567 6.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2403 -107.9043 -127.5254 -6.7287 0.3449 2.0542

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