GENERAL INFO

Title: dithiopyr_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378853
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: -2082.51491205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5425 3.5807 -0.8993 3.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0371 -159.1911 -168.5665 -2.6178 9.9982 1.0299

JOB |

Energies

Energy Value Units
SCF Done: -2082.51491205 Eh
Zero-point correction 0.294064 Eh
Thermal correction to Energy 0.321209 Eh
Thermal correction to Enthalpy 0.322153 Eh
Thermal correction to Gibbs Free Energy 0.233891 Eh
Sum of electronic and zero-point Energies -2082.220848 Eh
Sum of electronic and thermal Energies -2082.193703 Eh
Sum of electronic and thermal Enthalpies -2082.192759 Eh
Sum of electronic and thermal Free Energies -2082.281021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5425 3.5807 -0.8993 3.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0371 -159.1911 -168.5665 -2.6178 9.9982 1.0299

JOB |

Energies

Energy Value Units
SCF Done: -2082.51491205 Eh

Energy Value Units
HF -2082.514912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5425 3.5807 -0.8993 3.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0371 -159.1911 -168.5665 -2.6178 9.9982 1.0299

JOB |

Energies

Energy Value Units
SCF Done: -2082.51491205 Eh

Energy Value Units
HF -2082.514912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5425 3.5807 -0.8993 3.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0371 -159.1911 -168.5665 -2.6178 9.9982 1.0299

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2082.61218879 Eh

Energy Value Units
HF -2082.6121888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5425 3.4149 -0.8694 3.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9198 -158.6159 -167.3565 -2.6772 9.9250 0.9017

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