GENERAL INFO

Title: Fenamiphos_CONF603_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388427
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H22NO3PS
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: -1529.00594106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8496 4.4015 -1.0374 4.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6719 -131.8627 -130.5345 1.0546 6.9716 -1.3459

JOB |

Energies

Energy Value Units
SCF Done: -1529.00594106 Eh
Zero-point correction 0.338204 Eh
Thermal correction to Energy 0.361223 Eh
Thermal correction to Enthalpy 0.362167 Eh
Thermal correction to Gibbs Free Energy 0.282512 Eh
Sum of electronic and zero-point Energies -1528.667737 Eh
Sum of electronic and thermal Energies -1528.644718 Eh
Sum of electronic and thermal Enthalpies -1528.643774 Eh
Sum of electronic and thermal Free Energies -1528.723429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8496 4.4015 -1.0374 4.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6719 -131.8627 -130.5345 1.0546 6.9716 -1.3459

JOB |

Energies

Energy Value Units
SCF Done: -1529.00594106 Eh

Energy Value Units
HF -1529.0059411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8496 4.4015 -1.0374 4.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6719 -131.8627 -130.5345 1.0546 6.9716 -1.3459

JOB |

Energies

Energy Value Units
SCF Done: -1529.00594106 Eh

Energy Value Units
HF -1529.0059411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8496 4.4015 -1.0374 4.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6719 -131.8627 -130.5345 1.0546 6.9716 -1.3459

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1529.10526557 Eh

Energy Value Units
HF -1529.1052656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9031 4.2488 -0.8531 4.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8424 -131.2801 -129.7987 1.1932 7.1580 -1.5785

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