GENERAL INFO

Title: Cadusafos_CONF729_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388752
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: -1683.46269545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0256 0.3837 0.4555 0.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2965 -109.2136 -125.2182 -0.3430 -1.4429 -2.7390

JOB |

Energies

Energy Value Units
SCF Done: -1683.46269545 Eh
Zero-point correction 0.325293 Eh
Thermal correction to Energy 0.346483 Eh
Thermal correction to Enthalpy 0.347427 Eh
Thermal correction to Gibbs Free Energy 0.272688 Eh
Sum of electronic and zero-point Energies -1683.137402 Eh
Sum of electronic and thermal Energies -1683.116212 Eh
Sum of electronic and thermal Enthalpies -1683.115268 Eh
Sum of electronic and thermal Free Energies -1683.190008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0256 0.3837 0.4555 0.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2965 -109.2136 -125.2182 -0.3430 -1.4429 -2.7390

JOB |

Energies

Energy Value Units
SCF Done: -1683.46269545 Eh

Energy Value Units
HF -1683.4626955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0256 0.3837 0.4555 0.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2965 -109.2136 -125.2182 -0.3430 -1.4429 -2.7390

JOB |

Energies

Energy Value Units
SCF Done: -1683.46269545 Eh

Energy Value Units
HF -1683.4626955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0256 0.3837 0.4555 0.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2965 -109.2136 -125.2182 -0.3430 -1.4429 -2.7390

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1683.53971327 Eh

Energy Value Units
HF -1683.5397133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0519 0.3565 0.3430 0.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0636 -109.1182 -124.0770 -0.3872 -1.3624 -2.7571

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