GENERAL INFO

Title: pyridate_CONF69_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292280
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H23ClN2O2S
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: -1856.57165872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9692 4.3732 0.8496 5.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9432 -166.5793 -166.2599 -9.9104 -0.8743 -1.1334

JOB |

Energies

Energy Value Units
SCF Done: -1856.57165872 Eh
Zero-point correction 0.388862 Eh
Thermal correction to Energy 0.414049 Eh
Thermal correction to Enthalpy 0.414993 Eh
Thermal correction to Gibbs Free Energy 0.330172 Eh
Sum of electronic and zero-point Energies -1856.182797 Eh
Sum of electronic and thermal Energies -1856.157610 Eh
Sum of electronic and thermal Enthalpies -1856.156666 Eh
Sum of electronic and thermal Free Energies -1856.241487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9692 4.3732 0.8496 5.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9432 -166.5793 -166.2599 -9.9104 -0.8743 -1.1334

JOB |

Energies

Energy Value Units
SCF Done: -1856.57165872 Eh

Energy Value Units
HF -1856.5716587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9692 4.3732 0.8496 5.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9432 -166.5793 -166.2599 -9.9104 -0.8743 -1.1334

JOB |

Energies

Energy Value Units
SCF Done: -1856.57165872 Eh

Energy Value Units
HF -1856.5716587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9692 4.3732 0.8496 5.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9432 -166.5793 -166.2599 -9.9104 -0.8743 -1.1334

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1856.65273009 Eh

Energy Value Units
HF -1856.6527301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9069 4.2737 0.8931 5.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6494 -165.6217 -165.6475 -9.3659 -1.0424 -0.9140

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