GENERAL INFO

Title: pyridate_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375987
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H23ClN2O2S
Calculation type: Geometry optimization Minimum
Method(s): B3LYP td - 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: -1856.57233411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0738 3.7270 -1.0199 5.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0736 -167.5222 -166.2466 -11.0443 5.9615 1.1016

JOB |

Energies

Energy Value Units
SCF Done: -1856.57233411 Eh
Zero-point correction 0.388917 Eh
Thermal correction to Energy 0.414034 Eh
Thermal correction to Enthalpy 0.414978 Eh
Thermal correction to Gibbs Free Energy 0.330740 Eh
Sum of electronic and zero-point Energies -1856.183417 Eh
Sum of electronic and thermal Energies -1856.158300 Eh
Sum of electronic and thermal Enthalpies -1856.157356 Eh
Sum of electronic and thermal Free Energies -1856.241594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0738 3.7270 -1.0199 5.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0736 -167.5222 -166.2466 -11.0443 5.9615 1.1016

JOB |

Energies

Energy Value Units
SCF Done: -1856.57233411 Eh

Energy Value Units
HF -1856.5723341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0738 3.7270 -1.0199 5.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0735 -167.5222 -166.2466 -11.0443 5.9615 1.1016

JOB |

Energies

Energy Value Units
SCF Done: -1856.57233411 Eh

Energy Value Units
HF -1856.5723341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0738 3.7270 -1.0199 5.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0736 -167.5222 -166.2466 -11.0443 5.9615 1.1016

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1856.65350211 Eh

Energy Value Units
HF -1856.6535021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0046 3.6260 -1.0556 5.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6033 -166.7277 -165.6033 -10.3731 5.8288 0.9424

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