GENERAL INFO

Title: dithiopyr_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378855
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: -2082.51466393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0280 4.0327 3.1148 5.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2797 -157.4560 -163.5494 -2.1640 2.1501 2.6875

JOB |

Energies

Energy Value Units
SCF Done: -2082.51466393 Eh
Zero-point correction 0.293838 Eh
Thermal correction to Energy 0.321121 Eh
Thermal correction to Enthalpy 0.322065 Eh
Thermal correction to Gibbs Free Energy 0.232962 Eh
Sum of electronic and zero-point Energies -2082.220825 Eh
Sum of electronic and thermal Energies -2082.193543 Eh
Sum of electronic and thermal Enthalpies -2082.192599 Eh
Sum of electronic and thermal Free Energies -2082.281702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0280 4.0327 3.1148 5.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2796 -157.4560 -163.5494 -2.1640 2.1501 2.6875

JOB |

Energies

Energy Value Units
SCF Done: -2082.51466393 Eh

Energy Value Units
HF -2082.5146639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0280 4.0327 3.1148 5.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2797 -157.4560 -163.5494 -2.1640 2.1501 2.6875

JOB |

Energies

Energy Value Units
SCF Done: -2082.51466393 Eh

Energy Value Units
HF -2082.5146639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0280 4.0327 3.1148 5.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2797 -157.4560 -163.5494 -2.1640 2.1501 2.6875

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2082.61195988 Eh

Energy Value Units
HF -2082.6119599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0190 3.8983 3.1022 4.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0398 -156.9195 -162.3927 -2.1350 2.0977 2.7047

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