GENERAL INFO

Title: Fenthion_CONF35_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388398
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H15O3PS2
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: -1753.84637926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3770 1.6205 -0.0169 2.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3713 -106.0802 -123.6744 4.5354 8.9250 3.5015

JOB |

Energies

Energy Value Units
SCF Done: -1753.84637926 Eh
Zero-point correction 0.239118 Eh
Thermal correction to Energy 0.258578 Eh
Thermal correction to Enthalpy 0.259522 Eh
Thermal correction to Gibbs Free Energy 0.187250 Eh
Sum of electronic and zero-point Energies -1753.607261 Eh
Sum of electronic and thermal Energies -1753.587801 Eh
Sum of electronic and thermal Enthalpies -1753.586857 Eh
Sum of electronic and thermal Free Energies -1753.659129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3770 1.6205 -0.0169 2.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3713 -106.0802 -123.6744 4.5354 8.9250 3.5015

JOB |

Energies

Energy Value Units
SCF Done: -1753.84637926 Eh

Energy Value Units
HF -1753.8463793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3770 1.6205 -0.0169 2.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3713 -106.0802 -123.6744 4.5354 8.9250 3.5015

JOB |

Energies

Energy Value Units
SCF Done: -1753.84637926 Eh

Energy Value Units
HF -1753.8463793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3770 1.6205 -0.0169 2.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3713 -106.0802 -123.6744 4.5354 8.9250 3.5015

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1753.93737429 Eh

Energy Value Units
HF -1753.9373743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3969 1.6406 -0.2393 2.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3472 -106.1447 -122.6622 4.1761 9.1006 3.3629

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