GENERAL INFO

Title: Azinphos-methyl_CONF52_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388806
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H12N3O3PS2
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: -1916.29671334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4444 -2.4907 -0.4200 6.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7212 -130.2267 -132.6352 -6.8150 10.9435 -3.6134

JOB |

Energies

Energy Value Units
SCF Done: -1916.29671334 Eh
Zero-point correction 0.224725 Eh
Thermal correction to Energy 0.243809 Eh
Thermal correction to Enthalpy 0.244753 Eh
Thermal correction to Gibbs Free Energy 0.176159 Eh
Sum of electronic and zero-point Energies -1916.071988 Eh
Sum of electronic and thermal Energies -1916.052904 Eh
Sum of electronic and thermal Enthalpies -1916.051960 Eh
Sum of electronic and thermal Free Energies -1916.120555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4444 -2.4907 -0.4200 6.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7212 -130.2267 -132.6352 -6.8150 10.9435 -3.6134

JOB |

Energies

Energy Value Units
SCF Done: -1916.29671334 Eh

Energy Value Units
HF -1916.2967133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4444 -2.4907 -0.4200 6.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7212 -130.2267 -132.6352 -6.8150 10.9435 -3.6134

JOB |

Energies

Energy Value Units
SCF Done: -1916.29671334 Eh

Energy Value Units
HF -1916.2967133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4444 -2.4907 -0.4200 6.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7213 -130.2267 -132.6352 -6.8150 10.9435 -3.6134

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1916.39266035 Eh

Energy Value Units
HF -1916.3926604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3241 -2.3176 -0.5162 5.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8325 -129.4603 -132.0242 -6.7420 11.0043 -3.5019

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