GENERAL INFO

Title: Pirimiphos-methyl_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387961
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: -1561.09559542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8644 1.6647 2.8604 3.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8187 -121.5072 -130.7072 10.5101 5.3546 -3.4836

JOB |

Energies

Energy Value Units
SCF Done: -1561.09559542 Eh
Zero-point correction 0.316935 Eh
Thermal correction to Energy 0.339549 Eh
Thermal correction to Enthalpy 0.340493 Eh
Thermal correction to Gibbs Free Energy 0.262902 Eh
Sum of electronic and zero-point Energies -1560.778660 Eh
Sum of electronic and thermal Energies -1560.756047 Eh
Sum of electronic and thermal Enthalpies -1560.755102 Eh
Sum of electronic and thermal Free Energies -1560.832693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8644 1.6647 2.8604 3.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8187 -121.5072 -130.7072 10.5101 5.3546 -3.4836

JOB |

Energies

Energy Value Units
SCF Done: -1561.09559542 Eh

Energy Value Units
HF -1561.0955954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8644 1.6647 2.8604 3.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8187 -121.5072 -130.7072 10.5101 5.3546 -3.4836

JOB |

Energies

Energy Value Units
SCF Done: -1561.09559542 Eh

Energy Value Units
HF -1561.0955954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8644 1.6647 2.8604 3.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8187 -121.5072 -130.7072 10.5101 5.3546 -3.4836

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1561.19270418 Eh

Energy Value Units
HF -1561.1927042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7796 1.5027 2.8833 3.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2819 -121.0304 -130.3409 10.0189 5.6254 -3.4075

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