GENERAL INFO

Title: Ethoprophos_CONF848_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388456
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: -1604.80472398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2424 0.3841 0.5118 0.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8757 -95.9213 -111.3347 0.8743 3.6022 -1.3947

JOB |

Energies

Energy Value Units
SCF Done: -1604.80472398 Eh
Zero-point correction 0.269151 Eh
Thermal correction to Energy 0.287555 Eh
Thermal correction to Enthalpy 0.288499 Eh
Thermal correction to Gibbs Free Energy 0.219782 Eh
Sum of electronic and zero-point Energies -1604.535573 Eh
Sum of electronic and thermal Energies -1604.517169 Eh
Sum of electronic and thermal Enthalpies -1604.516225 Eh
Sum of electronic and thermal Free Energies -1604.584942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2424 0.3841 0.5118 0.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8757 -95.9213 -111.3347 0.8743 3.6022 -1.3947

JOB |

Energies

Energy Value Units
SCF Done: -1604.80472398 Eh

Energy Value Units
HF -1604.804724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2424 0.3841 0.5118 0.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8757 -95.9213 -111.3347 0.8743 3.6023 -1.3947

JOB |

Energies

Energy Value Units
SCF Done: -1604.80472398 Eh

Energy Value Units
HF -1604.804724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2424 0.3841 0.5118 0.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8757 -95.9213 -111.3347 0.8743 3.6023 -1.3947

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1604.87787531 Eh

Energy Value Units
HF -1604.8778753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2770 0.3751 0.4079 0.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4758 -95.7616 -110.2363 0.8534 3.3709 -1.4737

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