GENERAL INFO

Title: Cadusafos_CONF769_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388751
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H23O2PS2
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: -1683.46247326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1237 0.6149 0.2468 0.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7977 -110.3959 -125.2654 -1.3681 -1.2434 -1.2749

JOB |

Energies

Energy Value Units
SCF Done: -1683.46247326 Eh
Zero-point correction 0.325032 Eh
Thermal correction to Energy 0.346264 Eh
Thermal correction to Enthalpy 0.347209 Eh
Thermal correction to Gibbs Free Energy 0.272228 Eh
Sum of electronic and zero-point Energies -1683.137441 Eh
Sum of electronic and thermal Energies -1683.116209 Eh
Sum of electronic and thermal Enthalpies -1683.115265 Eh
Sum of electronic and thermal Free Energies -1683.190246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1237 0.6149 0.2468 0.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7977 -110.3959 -125.2654 -1.3681 -1.2434 -1.2749

JOB |

Energies

Energy Value Units
SCF Done: -1683.46247326 Eh

Energy Value Units
HF -1683.4624733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1237 0.6149 0.2468 0.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7977 -110.3959 -125.2654 -1.3681 -1.2434 -1.2749

JOB |

Energies

Energy Value Units
SCF Done: -1683.46247326 Eh

Energy Value Units
HF -1683.4624733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1237 0.6149 0.2468 0.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7977 -110.3959 -125.2654 -1.3681 -1.2434 -1.2749

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1683.53961598 Eh

Energy Value Units
HF -1683.539616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1481 0.5862 0.1334 0.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5716 -110.1821 -124.2090 -1.3992 -1.1573 -1.3510

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