GENERAL INFO

Title: Dimethoate_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388558
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: -1616.23573113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7853 -0.0193 0.1262 1.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9127 -101.1065 -89.1407 11.4542 -0.7269 0.5109

JOB |

Energies

Energy Value Units
SCF Done: -1616.23573113 Eh
Zero-point correction 0.184094 Eh
Thermal correction to Energy 0.200227 Eh
Thermal correction to Enthalpy 0.201172 Eh
Thermal correction to Gibbs Free Energy 0.139201 Eh
Sum of electronic and zero-point Energies -1616.051637 Eh
Sum of electronic and thermal Energies -1616.035504 Eh
Sum of electronic and thermal Enthalpies -1616.034560 Eh
Sum of electronic and thermal Free Energies -1616.096530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7853 -0.0193 0.1262 1.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9127 -101.1065 -89.1407 11.4542 -0.7269 0.5109

JOB |

Energies

Energy Value Units
SCF Done: -1616.23573113 Eh

Energy Value Units
HF -1616.2357311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7853 -0.0193 0.1262 1.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9127 -101.1065 -89.1407 11.4542 -0.7269 0.5109

JOB |

Energies

Energy Value Units
SCF Done: -1616.23573113 Eh

Energy Value Units
HF -1616.2357311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7853 -0.0193 0.1262 1.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9127 -101.1065 -89.1407 11.4542 -0.7269 0.5109

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1616.31066083 Eh

Energy Value Units
HF -1616.3106608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7550 0.0153 0.2320 1.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6760 -100.1950 -88.4989 11.3476 -1.0490 0.5909

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