GENERAL INFO

Title: Fenamiphos_CONF77_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388425
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: -1529.00905401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1751 2.0164 1.0860 2.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0722 -128.3634 -129.3040 6.1542 11.6255 -3.2438

JOB |

Energies

Energy Value Units
SCF Done: -1529.00905401 Eh
Zero-point correction 0.338427 Eh
Thermal correction to Energy 0.361273 Eh
Thermal correction to Enthalpy 0.362217 Eh
Thermal correction to Gibbs Free Energy 0.282837 Eh
Sum of electronic and zero-point Energies -1528.670627 Eh
Sum of electronic and thermal Energies -1528.647781 Eh
Sum of electronic and thermal Enthalpies -1528.646837 Eh
Sum of electronic and thermal Free Energies -1528.726217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1751 2.0164 1.0860 2.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0722 -128.3634 -129.3040 6.1542 11.6255 -3.2438

JOB |

Energies

Energy Value Units
SCF Done: -1529.00905401 Eh

Energy Value Units
HF -1529.009054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1751 2.0164 1.0860 2.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0722 -128.3634 -129.3040 6.1542 11.6255 -3.2438

JOB |

Energies

Energy Value Units
SCF Done: -1529.00905401 Eh

Energy Value Units
HF -1529.009054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1751 2.0164 1.0860 2.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0722 -128.3634 -129.3040 6.1542 11.6255 -3.2438

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1529.10790468 Eh

Energy Value Units
HF -1529.1079047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0794 2.0268 1.1509 2.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6824 -127.9902 -128.8747 6.1542 11.4100 -3.4065

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