GENERAL INFO

Title: Ethoprophos_CONF909_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388455
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H19O2PS2
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: -1604.80449019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3068 0.2564 0.5746 0.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9972 -95.9363 -112.0602 0.4932 1.1927 1.9345

JOB |

Energies

Energy Value Units
SCF Done: -1604.80449019 Eh
Zero-point correction 0.269137 Eh
Thermal correction to Energy 0.287615 Eh
Thermal correction to Enthalpy 0.288559 Eh
Thermal correction to Gibbs Free Energy 0.219840 Eh
Sum of electronic and zero-point Energies -1604.535353 Eh
Sum of electronic and thermal Energies -1604.516875 Eh
Sum of electronic and thermal Enthalpies -1604.515931 Eh
Sum of electronic and thermal Free Energies -1604.584650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3068 0.2564 0.5746 0.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9972 -95.9363 -112.0602 0.4932 1.1927 1.9345

JOB |

Energies

Energy Value Units
SCF Done: -1604.80449019 Eh

Energy Value Units
HF -1604.8044902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3068 0.2564 0.5746 0.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9972 -95.9363 -112.0602 0.4932 1.1927 1.9345

JOB |

Energies

Energy Value Units
SCF Done: -1604.80449019 Eh

Energy Value Units
HF -1604.8044902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3068 0.2564 0.5746 0.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9972 -95.9363 -112.0602 0.4932 1.1927 1.9345

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1604.87776327 Eh

Energy Value Units
HF -1604.8777633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3283 0.2749 0.4627 0.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6419 -95.7098 -110.9684 0.5283 1.0363 1.6539

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