GENERAL INFO

Title: thenylchlor_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369265
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: -1684.44253090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5495 4.5158 1.9438 5.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0638 -142.0849 -134.1172 1.7062 -4.2578 -3.9583

JOB |

Energies

Energy Value Units
SCF Done: -1684.44253090 Eh
Zero-point correction 0.309691 Eh
Thermal correction to Energy 0.330932 Eh
Thermal correction to Enthalpy 0.331877 Eh
Thermal correction to Gibbs Free Energy 0.257722 Eh
Sum of electronic and zero-point Energies -1684.132840 Eh
Sum of electronic and thermal Energies -1684.111599 Eh
Sum of electronic and thermal Enthalpies -1684.110654 Eh
Sum of electronic and thermal Free Energies -1684.184809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5495 4.5158 1.9438 5.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0638 -142.0849 -134.1172 1.7062 -4.2578 -3.9583

JOB |

Energies

Energy Value Units
SCF Done: -1684.44253090 Eh

Energy Value Units
HF -1684.4425309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5495 4.5158 1.9438 5.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0638 -142.0849 -134.1172 1.7062 -4.2578 -3.9583

JOB |

Energies

Energy Value Units
SCF Done: -1684.44253090 Eh

Energy Value Units
HF -1684.4425309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5495 4.5158 1.9438 5.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0638 -142.0849 -134.1172 1.7062 -4.2578 -3.9583

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1684.51309102 Eh

Energy Value Units
HF -1684.513091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4526 4.4157 1.8317 5.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5971 -142.0229 -133.7845 1.5647 -3.8888 -3.9384

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