GENERAL INFO

Title: Dimethoate_CONF29_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388560
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: -1616.23401462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5897 2.3933 -2.5168 4.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1565 -84.0447 -102.6112 -8.4314 4.4741 1.7018

JOB |

Energies

Energy Value Units
SCF Done: -1616.23401462 Eh
Zero-point correction 0.183326 Eh
Thermal correction to Energy 0.199798 Eh
Thermal correction to Enthalpy 0.200742 Eh
Thermal correction to Gibbs Free Energy 0.136499 Eh
Sum of electronic and zero-point Energies -1616.050688 Eh
Sum of electronic and thermal Energies -1616.034217 Eh
Sum of electronic and thermal Enthalpies -1616.033273 Eh
Sum of electronic and thermal Free Energies -1616.097515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5897 2.3933 -2.5168 4.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1565 -84.0447 -102.6112 -8.4314 4.4741 1.7018

JOB |

Energies

Energy Value Units
SCF Done: -1616.23401462 Eh

Energy Value Units
HF -1616.2340146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5897 2.3933 -2.5168 4.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1565 -84.0447 -102.6112 -8.4314 4.4741 1.7018

JOB |

Energies

Energy Value Units
SCF Done: -1616.23401462 Eh

Energy Value Units
HF -1616.2340146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5897 2.3933 -2.5168 4.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1565 -84.0447 -102.6112 -8.4314 4.4741 1.7018

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1616.30843773 Eh

Energy Value Units
HF -1616.3084377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4945 2.4034 -2.6493 5.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7726 -83.9099 -101.4409 -8.1004 4.1804 1.5927

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