GENERAL INFO

Title: thenychlor_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256635
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: -1684.44253091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5530 4.5166 1.9424 5.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0575 -142.0865 -134.1172 1.7059 -4.2523 -3.9615

JOB |

Energies

Energy Value Units
SCF Done: -1684.44253091 Eh
Zero-point correction 0.309690 Eh
Thermal correction to Energy 0.330933 Eh
Thermal correction to Enthalpy 0.331877 Eh
Thermal correction to Gibbs Free Energy 0.257703 Eh
Sum of electronic and zero-point Energies -1684.132841 Eh
Sum of electronic and thermal Energies -1684.111598 Eh
Sum of electronic and thermal Enthalpies -1684.110654 Eh
Sum of electronic and thermal Free Energies -1684.184828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5530 4.5166 1.9424 5.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0575 -142.0865 -134.1172 1.7059 -4.2523 -3.9615

JOB |

Energies

Energy Value Units
SCF Done: -1684.44253091 Eh

Energy Value Units
HF -1684.4425309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5530 4.5166 1.9424 5.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0575 -142.0865 -134.1172 1.7059 -4.2523 -3.9615

JOB |

Energies

Energy Value Units
SCF Done: -1684.44253091 Eh

Energy Value Units
HF -1684.4425309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5530 4.5166 1.9424 5.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0575 -142.0865 -134.1172 1.7059 -4.2523 -3.9615

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1684.51309185 Eh

Energy Value Units
HF -1684.5130918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4559 4.4165 1.8304 5.3747

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5913 -142.0246 -133.7847 1.5647 -3.8835 -3.9414

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