GENERAL INFO

Title: Cadusafos_CONF860_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388748
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: -1683.46310623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0311 -0.3384 0.4764 0.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4931 -107.5293 -125.2380 1.0683 1.5215 -0.3933

JOB |

Energies

Energy Value Units
SCF Done: -1683.46310623 Eh
Zero-point correction 0.325429 Eh
Thermal correction to Energy 0.346522 Eh
Thermal correction to Enthalpy 0.347467 Eh
Thermal correction to Gibbs Free Energy 0.273777 Eh
Sum of electronic and zero-point Energies -1683.137677 Eh
Sum of electronic and thermal Energies -1683.116584 Eh
Sum of electronic and thermal Enthalpies -1683.115640 Eh
Sum of electronic and thermal Free Energies -1683.189329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0311 -0.3384 0.4764 0.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4931 -107.5293 -125.2380 1.0683 1.5215 -0.3933

JOB |

Energies

Energy Value Units
SCF Done: -1683.46310623 Eh

Energy Value Units
HF -1683.4631062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0311 -0.3384 0.4764 0.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4931 -107.5293 -125.2380 1.0683 1.5215 -0.3933

JOB |

Energies

Energy Value Units
SCF Done: -1683.46310623 Eh

Energy Value Units
HF -1683.4631062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0311 -0.3384 0.4764 0.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4931 -107.5293 -125.2380 1.0683 1.5215 -0.3933

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1683.54015417 Eh

Energy Value Units
HF -1683.5401542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -0.3351 0.3573 0.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1512 -107.4498 -124.1183 1.0232 1.3411 -0.5427

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