GENERAL INFO

Title: thiobencarb_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369250
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H16ClNOS
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: -1455.55244404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5203 0.6480 1.4768 3.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0737 -106.3299 -112.9533 8.2780 -5.8860 0.4258

JOB |

Energies

Energy Value Units
SCF Done: -1455.55244404 Eh
Zero-point correction 0.260148 Eh
Thermal correction to Energy 0.277249 Eh
Thermal correction to Enthalpy 0.278193 Eh
Thermal correction to Gibbs Free Energy 0.212372 Eh
Sum of electronic and zero-point Energies -1455.292296 Eh
Sum of electronic and thermal Energies -1455.275195 Eh
Sum of electronic and thermal Enthalpies -1455.274251 Eh
Sum of electronic and thermal Free Energies -1455.340072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5203 0.6480 1.4768 3.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0737 -106.3299 -112.9533 8.2780 -5.8860 0.4258

JOB |

Energies

Energy Value Units
SCF Done: -1455.55244404 Eh

Energy Value Units
HF -1455.552444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5203 0.6480 1.4768 3.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0737 -106.3299 -112.9533 8.2780 -5.8860 0.4258

JOB |

Energies

Energy Value Units
SCF Done: -1455.55244404 Eh

Energy Value Units
HF -1455.552444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5203 0.6480 1.4768 3.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0737 -106.3299 -112.9533 8.2780 -5.8860 0.4258

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.60402165 Eh

Energy Value Units
HF -1455.6040217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4875 0.6594 1.4569 3.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0418 -106.1924 -112.5504 8.0883 -5.8691 0.3777

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