GENERAL INFO

Title: Azinphos-methyl_CONF83_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388805
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: -1916.29340948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8725 0.2698 -1.3109 4.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3890 -134.4631 -138.8301 -13.6917 -14.6433 8.8403

JOB |

Energies

Energy Value Units
SCF Done: -1916.29340948 Eh
Zero-point correction 0.224431 Eh
Thermal correction to Energy 0.243731 Eh
Thermal correction to Enthalpy 0.244676 Eh
Thermal correction to Gibbs Free Energy 0.174206 Eh
Sum of electronic and zero-point Energies -1916.068978 Eh
Sum of electronic and thermal Energies -1916.049678 Eh
Sum of electronic and thermal Enthalpies -1916.048734 Eh
Sum of electronic and thermal Free Energies -1916.119203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8725 0.2698 -1.3109 4.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3890 -134.4631 -138.8301 -13.6917 -14.6433 8.8403

JOB |

Energies

Energy Value Units
SCF Done: -1916.29340948 Eh

Energy Value Units
HF -1916.2934095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8725 0.2698 -1.3109 4.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3890 -134.4631 -138.8301 -13.6917 -14.6433 8.8403

JOB |

Energies

Energy Value Units
SCF Done: -1916.29340948 Eh

Energy Value Units
HF -1916.2934095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8725 0.2698 -1.3109 4.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3890 -134.4631 -138.8301 -13.6917 -14.6433 8.8403

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1916.39133718 Eh

Energy Value Units
HF -1916.3913372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8250 0.3258 -1.4384 4.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7002 -133.6598 -137.5472 -13.2309 -14.3185 8.2216

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