GENERAL INFO

Title: Pirimiphos-methyl_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387963
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H20N3O3PS
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: -1561.09350122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5688 -0.0761 3.0882 3.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0167 -123.8958 -129.9255 -1.8163 -7.9144 -3.8310

JOB |

Energies

Energy Value Units
SCF Done: -1561.09350122 Eh
Zero-point correction 0.316788 Eh
Thermal correction to Energy 0.339456 Eh
Thermal correction to Enthalpy 0.340400 Eh
Thermal correction to Gibbs Free Energy 0.262555 Eh
Sum of electronic and zero-point Energies -1560.776713 Eh
Sum of electronic and thermal Energies -1560.754045 Eh
Sum of electronic and thermal Enthalpies -1560.753101 Eh
Sum of electronic and thermal Free Energies -1560.830946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5688 -0.0761 3.0882 3.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0167 -123.8958 -129.9255 -1.8163 -7.9144 -3.8310

JOB |

Energies

Energy Value Units
SCF Done: -1561.09350122 Eh

Energy Value Units
HF -1561.0935012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5688 -0.0761 3.0882 3.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0167 -123.8958 -129.9255 -1.8163 -7.9144 -3.8310

JOB |

Energies

Energy Value Units
SCF Done: -1561.09350122 Eh

Energy Value Units
HF -1561.0935012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5688 -0.0761 3.0882 3.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0167 -123.8958 -129.9255 -1.8163 -7.9144 -3.8310

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1561.19166537 Eh

Energy Value Units
HF -1561.1916654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5505 -0.0549 3.0744 3.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2040 -123.0514 -129.4918 -2.1467 -8.0151 -3.6152

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