GENERAL INFO

Title: thenylchlor_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369266
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: -1684.44253088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5477 4.5157 1.9440 5.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0594 -142.0847 -134.1175 -1.7066 4.2632 -3.9588

JOB |

Energies

Energy Value Units
SCF Done: -1684.44253088 Eh
Zero-point correction 0.309691 Eh
Thermal correction to Energy 0.330933 Eh
Thermal correction to Enthalpy 0.331877 Eh
Thermal correction to Gibbs Free Energy 0.257717 Eh
Sum of electronic and zero-point Energies -1684.132840 Eh
Sum of electronic and thermal Energies -1684.111598 Eh
Sum of electronic and thermal Enthalpies -1684.110653 Eh
Sum of electronic and thermal Free Energies -1684.184814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5477 4.5157 1.9440 5.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0595 -142.0847 -134.1175 -1.7066 4.2632 -3.9588

JOB |

Energies

Energy Value Units
SCF Done: -1684.44253088 Eh

Energy Value Units
HF -1684.4425309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5477 4.5157 1.9440 5.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0594 -142.0847 -134.1175 -1.7066 4.2632 -3.9588

JOB |

Energies

Energy Value Units
SCF Done: -1684.44253088 Eh

Energy Value Units
HF -1684.4425309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5477 4.5157 1.9440 5.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0594 -142.0847 -134.1175 -1.7066 4.2632 -3.9588

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1684.51309092 Eh

Energy Value Units
HF -1684.5130909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4508 4.4156 1.8318 5.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5928 -142.0228 -133.7848 -1.5651 3.8939 -3.9389

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