GENERAL INFO

Title: Fenamiphos_CONF72_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388426
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: -1529.00887214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1606 3.2204 -2.5433 4.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5848 -128.1582 -128.5618 2.3241 1.0525 2.7952

JOB |

Energies

Energy Value Units
SCF Done: -1529.00887214 Eh
Zero-point correction 0.338399 Eh
Thermal correction to Energy 0.361255 Eh
Thermal correction to Enthalpy 0.362200 Eh
Thermal correction to Gibbs Free Energy 0.282683 Eh
Sum of electronic and zero-point Energies -1528.670473 Eh
Sum of electronic and thermal Energies -1528.647617 Eh
Sum of electronic and thermal Enthalpies -1528.646673 Eh
Sum of electronic and thermal Free Energies -1528.726189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1606 3.2204 -2.5433 4.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5848 -128.1582 -128.5618 2.3241 1.0525 2.7952

JOB |

Energies

Energy Value Units
SCF Done: -1529.00887214 Eh

Energy Value Units
HF -1529.0088721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1606 3.2204 -2.5433 4.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5848 -128.1582 -128.5618 2.3241 1.0525 2.7952

JOB |

Energies

Energy Value Units
SCF Done: -1529.00887214 Eh

Energy Value Units
HF -1529.0088721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1606 3.2204 -2.5433 4.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5848 -128.1582 -128.5618 2.3241 1.0525 2.7952

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1529.10776484 Eh

Energy Value Units
HF -1529.1077648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0643 3.1700 -2.5334 4.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2113 -127.7479 -128.1709 1.9871 1.2545 2.9503

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