GENERAL INFO

Title: Azamethiphos_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388835
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H10ClN2O5PS
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: -2034.76678178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0485 1.4005 0.3537 1.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4835 -128.0969 -127.0268 2.3775 -3.4875 -5.0601

JOB |

Energies

Energy Value Units
SCF Done: -2034.76678178 Eh
Zero-point correction 0.200211 Eh
Thermal correction to Energy 0.219446 Eh
Thermal correction to Enthalpy 0.220390 Eh
Thermal correction to Gibbs Free Energy 0.150607 Eh
Sum of electronic and zero-point Energies -2034.566570 Eh
Sum of electronic and thermal Energies -2034.547336 Eh
Sum of electronic and thermal Enthalpies -2034.546391 Eh
Sum of electronic and thermal Free Energies -2034.616175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0485 1.4005 0.3537 1.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4835 -128.0969 -127.0268 2.3775 -3.4875 -5.0601

JOB |

Energies

Energy Value Units
SCF Done: -2034.76678178 Eh

Energy Value Units
HF -2034.7667818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0485 1.4005 0.3537 1.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4835 -128.0969 -127.0268 2.3775 -3.4875 -5.0601

JOB |

Energies

Energy Value Units
SCF Done: -2034.76678178 Eh

Energy Value Units
HF -2034.7667818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0485 1.4005 0.3537 1.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4835 -128.0969 -127.0268 2.3775 -3.4875 -5.0601

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2034.87636513 Eh

Energy Value Units
HF -2034.8763651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2724 1.3760 0.4041 1.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1122 -127.5179 -126.4187 2.9455 -3.0592 -4.8540

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