GENERAL INFO

Title: dithiopyr_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378854
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: -2082.51491204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5419 3.5801 -0.8985 3.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0358 -159.1936 -168.5653 -2.6189 9.9994 1.0301

JOB |

Energies

Energy Value Units
SCF Done: -2082.51491204 Eh
Zero-point correction 0.294064 Eh
Thermal correction to Energy 0.321208 Eh
Thermal correction to Enthalpy 0.322152 Eh
Thermal correction to Gibbs Free Energy 0.233897 Eh
Sum of electronic and zero-point Energies -2082.220848 Eh
Sum of electronic and thermal Energies -2082.193704 Eh
Sum of electronic and thermal Enthalpies -2082.192760 Eh
Sum of electronic and thermal Free Energies -2082.281015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5419 3.5801 -0.8985 3.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0358 -159.1936 -168.5653 -2.6189 9.9994 1.0301

JOB |

Energies

Energy Value Units
SCF Done: -2082.51491204 Eh

Energy Value Units
HF -2082.514912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5419 3.5801 -0.8985 3.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0358 -159.1936 -168.5653 -2.6189 9.9994 1.0301

JOB |

Energies

Energy Value Units
SCF Done: -2082.51491204 Eh

Energy Value Units
HF -2082.514912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5419 3.5801 -0.8985 3.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0358 -159.1936 -168.5653 -2.6189 9.9994 1.0301

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2082.61218872 Eh

Energy Value Units
HF -2082.6121887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5418 3.4142 -0.8686 3.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9187 -158.6182 -167.3553 -2.6784 9.9262 0.9019

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