GENERAL INFO

Title: Ethoprophos_CONF557_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388458
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: -1604.80485489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5459 0.3149 0.1964 0.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9672 -95.4905 -112.4136 -0.3826 -2.9127 0.2343

JOB |

Energies

Energy Value Units
SCF Done: -1604.80485489 Eh
Zero-point correction 0.268947 Eh
Thermal correction to Energy 0.287528 Eh
Thermal correction to Enthalpy 0.288472 Eh
Thermal correction to Gibbs Free Energy 0.218488 Eh
Sum of electronic and zero-point Energies -1604.535908 Eh
Sum of electronic and thermal Energies -1604.517327 Eh
Sum of electronic and thermal Enthalpies -1604.516383 Eh
Sum of electronic and thermal Free Energies -1604.586367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5459 0.3149 0.1964 0.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9672 -95.4905 -112.4136 -0.3826 -2.9127 0.2343

JOB |

Energies

Energy Value Units
SCF Done: -1604.80485489 Eh

Energy Value Units
HF -1604.8048549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5459 0.3149 0.1964 0.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9672 -95.4905 -112.4136 -0.3826 -2.9127 0.2343

JOB |

Energies

Energy Value Units
SCF Done: -1604.80485489 Eh

Energy Value Units
HF -1604.8048549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5459 0.3149 0.1964 0.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9672 -95.4905 -112.4136 -0.3826 -2.9127 0.2343

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1604.87774385 Eh

Energy Value Units
HF -1604.8777438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5666 0.3012 0.1010 0.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6869 -95.2854 -111.3646 -0.3548 -2.7482 0.0829

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