GENERAL INFO

Title: dithiopyr_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378852
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H16F5NO2S2
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: -2082.51355983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2135 4.1177 1.6885 4.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0705 -156.1772 -171.0618 -3.1694 -0.9618 5.0506

JOB |

Energies

Energy Value Units
SCF Done: -2082.51355983 Eh
Zero-point correction 0.294024 Eh
Thermal correction to Energy 0.321161 Eh
Thermal correction to Enthalpy 0.322105 Eh
Thermal correction to Gibbs Free Energy 0.234157 Eh
Sum of electronic and zero-point Energies -2082.219536 Eh
Sum of electronic and thermal Energies -2082.192399 Eh
Sum of electronic and thermal Enthalpies -2082.191455 Eh
Sum of electronic and thermal Free Energies -2082.279403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2135 4.1177 1.6885 4.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0705 -156.1772 -171.0618 -3.1694 -0.9618 5.0506

JOB |

Energies

Energy Value Units
SCF Done: -2082.51355983 Eh

Energy Value Units
HF -2082.5135598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2135 4.1177 1.6885 4.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0705 -156.1772 -171.0618 -3.1694 -0.9618 5.0506

JOB |

Energies

Energy Value Units
SCF Done: -2082.51355983 Eh

Energy Value Units
HF -2082.5135598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2135 4.1177 1.6885 4.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0705 -156.1772 -171.0618 -3.1694 -0.9618 5.0506

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2082.61080016 Eh

Energy Value Units
HF -2082.6108002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2150 3.9594 1.7376 4.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9474 -155.6905 -169.8107 -3.1455 -0.9053 4.9191

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