GENERAL INFO

Title: thenylchlor_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369264
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H18ClNO2S
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: -1684.43922786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9642 4.8718 1.6355 7.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9961 -138.5872 -135.1854 8.1975 -5.0773 -5.1409

JOB |

Energies

Energy Value Units
SCF Done: -1684.43922786 Eh
Zero-point correction 0.309031 Eh
Thermal correction to Energy 0.330457 Eh
Thermal correction to Enthalpy 0.331401 Eh
Thermal correction to Gibbs Free Energy 0.256699 Eh
Sum of electronic and zero-point Energies -1684.130197 Eh
Sum of electronic and thermal Energies -1684.108771 Eh
Sum of electronic and thermal Enthalpies -1684.107826 Eh
Sum of electronic and thermal Free Energies -1684.182529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9642 4.8718 1.6355 7.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9961 -138.5872 -135.1854 8.1975 -5.0773 -5.1409

JOB |

Energies

Energy Value Units
SCF Done: -1684.43922786 Eh

Energy Value Units
HF -1684.4392279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9642 4.8718 1.6355 7.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9961 -138.5872 -135.1854 8.1975 -5.0773 -5.1409

JOB |

Energies

Energy Value Units
SCF Done: -1684.43922786 Eh

Energy Value Units
HF -1684.4392279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9642 4.8718 1.6355 7.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9961 -138.5872 -135.1854 8.1975 -5.0773 -5.1409

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1684.51012722 Eh

Energy Value Units
HF -1684.5101272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8592 4.7534 1.5176 6.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5747 -138.4997 -134.8788 7.9486 -4.7817 -5.0329

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