GENERAL INFO

Title: Pirimiphos-methyl_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387962
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: -1561.09611661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5109 -0.0584 -1.1235 1.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4989 -114.5935 -134.8686 -5.0351 1.1535 5.0266

JOB |

Energies

Energy Value Units
SCF Done: -1561.09611661 Eh
Zero-point correction 0.316969 Eh
Thermal correction to Energy 0.339616 Eh
Thermal correction to Enthalpy 0.340560 Eh
Thermal correction to Gibbs Free Energy 0.262604 Eh
Sum of electronic and zero-point Energies -1560.779148 Eh
Sum of electronic and thermal Energies -1560.756500 Eh
Sum of electronic and thermal Enthalpies -1560.755556 Eh
Sum of electronic and thermal Free Energies -1560.833512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5109 -0.0584 -1.1235 1.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4989 -114.5935 -134.8686 -5.0351 1.1535 5.0266

JOB |

Energies

Energy Value Units
SCF Done: -1561.09611661 Eh

Energy Value Units
HF -1561.0961166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5109 -0.0584 -1.1235 1.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4989 -114.5935 -134.8686 -5.0351 1.1535 5.0266

JOB |

Energies

Energy Value Units
SCF Done: -1561.09611661 Eh

Energy Value Units
HF -1561.0961166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5109 -0.0584 -1.1235 1.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4989 -114.5935 -134.8686 -5.0351 1.1535 5.0266

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1561.19316504 Eh

Energy Value Units
HF -1561.193165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4647 -0.0178 -1.2735 1.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0842 -114.7175 -134.0209 -5.1368 1.7015 4.7705

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