GENERAL INFO

Title: Dimethoate_CONF32_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388559
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: -1616.23391578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3933 0.0758 0.4410 0.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2274 -86.7378 -98.0349 10.8569 -15.3457 3.6372

JOB |

Energies

Energy Value Units
SCF Done: -1616.23391578 Eh
Zero-point correction 0.183550 Eh
Thermal correction to Energy 0.199872 Eh
Thermal correction to Enthalpy 0.200816 Eh
Thermal correction to Gibbs Free Energy 0.137559 Eh
Sum of electronic and zero-point Energies -1616.050366 Eh
Sum of electronic and thermal Energies -1616.034044 Eh
Sum of electronic and thermal Enthalpies -1616.033099 Eh
Sum of electronic and thermal Free Energies -1616.096357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3933 0.0758 0.4410 0.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2274 -86.7378 -98.0349 10.8569 -15.3457 3.6372

JOB |

Energies

Energy Value Units
SCF Done: -1616.23391578 Eh

Energy Value Units
HF -1616.2339158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3933 0.0758 0.4410 0.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2274 -86.7378 -98.0349 10.8569 -15.3457 3.6372

JOB |

Energies

Energy Value Units
SCF Done: -1616.23391578 Eh

Energy Value Units
HF -1616.2339158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3933 0.0758 0.4410 0.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2274 -86.7378 -98.0349 10.8569 -15.3457 3.6372

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1616.30780952 Eh

Energy Value Units
HF -1616.3078095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2393 0.0761 0.4187 0.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8074 -86.4664 -97.1736 10.5167 -15.1555 3.5590

Report data Creative Commons License
This HTML file Creative Commons License