GENERAL INFO

Title: Endosulfan_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352468
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H6Cl6O3S
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: -3731.89678892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1400 -0.0000 -0.5173 0.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0972 -157.0977 -159.7349 0.0000 4.3471 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3731.89678892 Eh
Zero-point correction 0.145608 Eh
Thermal correction to Energy 0.163531 Eh
Thermal correction to Enthalpy 0.164475 Eh
Thermal correction to Gibbs Free Energy 0.099552 Eh
Sum of electronic and zero-point Energies -3731.751181 Eh
Sum of electronic and thermal Energies -3731.733258 Eh
Sum of electronic and thermal Enthalpies -3731.732314 Eh
Sum of electronic and thermal Free Energies -3731.797237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1400 -0.0000 -0.5173 0.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0972 -157.0977 -159.7349 0.0000 4.3471 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3731.89678892 Eh

Energy Value Units
HF -3731.8967889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1400 -0.0000 -0.5173 0.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0972 -157.0977 -159.7349 0.0000 4.3471 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3731.89678892 Eh

Energy Value Units
HF -3731.8967889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1400 -0.0000 -0.5173 0.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0972 -157.0977 -159.7349 0.0000 4.3471 0.0000

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3732.00229589 Eh

Energy Value Units
HF -3732.0022959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2881 -0.0000 -0.5595 0.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4366 -156.2130 -158.3801 0.0000 4.2006 0.0000

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