GENERAL INFO

Title: Isoxathion_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388296
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H16NO4PS
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: -1600.55513370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4075 -0.2635 -1.7577 2.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0428 -123.7090 -141.6953 2.6130 -3.6639 4.3535

JOB |

Energies

Energy Value Units
SCF Done: -1600.55513370 Eh
Zero-point correction 0.278852 Eh
Thermal correction to Energy 0.299219 Eh
Thermal correction to Enthalpy 0.300163 Eh
Thermal correction to Gibbs Free Energy 0.225667 Eh
Sum of electronic and zero-point Energies -1600.276282 Eh
Sum of electronic and thermal Energies -1600.255915 Eh
Sum of electronic and thermal Enthalpies -1600.254971 Eh
Sum of electronic and thermal Free Energies -1600.329467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4075 -0.2635 -1.7577 2.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0428 -123.7090 -141.6953 2.6130 -3.6639 4.3535

JOB |

Energies

Energy Value Units
SCF Done: -1600.55513370 Eh

Energy Value Units
HF -1600.5551337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4075 -0.2635 -1.7577 2.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0428 -123.7090 -141.6953 2.6130 -3.6639 4.3535

JOB |

Energies

Energy Value Units
SCF Done: -1600.55513370 Eh

Energy Value Units
HF -1600.5551337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4075 -0.2635 -1.7577 2.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0428 -123.7090 -141.6953 2.6130 -3.6639 4.3535

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1600.65702689 Eh

Energy Value Units
HF -1600.6570269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3796 -0.2820 -1.9182 2.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9865 -123.2204 -140.7290 2.4621 -4.1789 4.3923

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