GENERAL INFO

Title: Dimethoate_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388561
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H12NO3PS2
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: -1616.23416017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6249 1.8049 1.1882 4.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0828 -85.2038 -101.0124 -8.2008 -7.8800 -6.5783

JOB |

Energies

Energy Value Units
SCF Done: -1616.23416017 Eh
Zero-point correction 0.183822 Eh
Thermal correction to Energy 0.200076 Eh
Thermal correction to Enthalpy 0.201020 Eh
Thermal correction to Gibbs Free Energy 0.137992 Eh
Sum of electronic and zero-point Energies -1616.050338 Eh
Sum of electronic and thermal Energies -1616.034084 Eh
Sum of electronic and thermal Enthalpies -1616.033140 Eh
Sum of electronic and thermal Free Energies -1616.096168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6249 1.8049 1.1882 4.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0828 -85.2038 -101.0124 -8.2008 -7.8800 -6.5783

JOB |

Energies

Energy Value Units
SCF Done: -1616.23416017 Eh

Energy Value Units
HF -1616.2341602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6249 1.8049 1.1882 4.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0828 -85.2038 -101.0124 -8.2008 -7.8800 -6.5783

JOB |

Energies

Energy Value Units
SCF Done: -1616.23416017 Eh

Energy Value Units
HF -1616.2341602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6249 1.8049 1.1882 4.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0828 -85.2038 -101.0124 -8.2008 -7.8800 -6.5783

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1616.30931892 Eh

Energy Value Units
HF -1616.3093189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5744 1.7593 1.0146 4.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6943 -85.0809 -99.8257 -7.9874 -7.9955 -6.2973

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