GENERAL INFO

Title: Ethoprophos_CONF835_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388457
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: -1604.80472397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2429 0.3846 0.5118 0.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8727 -95.9251 -111.3343 0.8738 3.6030 -1.3975

JOB |

Energies

Energy Value Units
SCF Done: -1604.80472397 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 0.219783 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 -1604.584941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2429 0.3846 0.5118 0.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8727 -95.9251 -111.3343 0.8738 3.6030 -1.3975

JOB |

Energies

Energy Value Units
SCF Done: -1604.80472397 Eh

Energy Value Units
HF -1604.804724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2429 0.3846 0.5118 0.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8727 -95.9251 -111.3343 0.8738 3.6030 -1.3975

JOB |

Energies

Energy Value Units
SCF Done: -1604.80472397 Eh

Energy Value Units
HF -1604.804724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2429 0.3846 0.5118 0.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8727 -95.9251 -111.3343 0.8738 3.6030 -1.3975

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1604.87787524 Eh

Energy Value Units
HF -1604.8778752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2775 0.3756 0.4079 0.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4729 -95.7654 -110.2358 0.8528 3.3715 -1.4763

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