GENERAL INFO

Title: benthiavalicarb_CONF394_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399658
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H24FN3O3S
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: -1588.81886884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5421 0.1829 0.0215 1.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2501 -160.6306 -166.6173 2.4413 0.1225 -2.9118

JOB |

Energies

Energy Value Units
SCF Done: -1588.81886884 Eh
Zero-point correction 0.405973 Eh
Thermal correction to Energy 0.432987 Eh
Thermal correction to Enthalpy 0.433931 Eh
Thermal correction to Gibbs Free Energy 0.344995 Eh
Sum of electronic and zero-point Energies -1588.412896 Eh
Sum of electronic and thermal Energies -1588.385882 Eh
Sum of electronic and thermal Enthalpies -1588.384938 Eh
Sum of electronic and thermal Free Energies -1588.473874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5421 0.1829 0.0215 1.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2501 -160.6306 -166.6173 2.4413 0.1225 -2.9118

JOB |

Energies

Energy Value Units
SCF Done: -1588.81886884 Eh

Energy Value Units
HF -1588.8188688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5421 0.1829 0.0215 1.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2501 -160.6306 -166.6173 2.4414 0.1225 -2.9118

JOB |

Energies

Energy Value Units
SCF Done: -1588.81886884 Eh

Energy Value Units
HF -1588.8188688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5421 0.1829 0.0215 1.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2501 -160.6306 -166.6173 2.4414 0.1225 -2.9118

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1588.90656971 Eh

Energy Value Units
HF -1588.9065697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6443 0.2027 0.0593 1.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9969 -160.3043 -166.0288 1.9677 -0.1694 -2.9375

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