GENERAL INFO

Title: benthiavalicarb_CONF453_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399657
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: -1588.81971650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2986 1.6461 3.1425 3.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5779 -156.4465 -169.7323 -9.3715 -8.3871 -0.9636

JOB |

Energies

Energy Value Units
SCF Done: -1588.81971650 Eh
Zero-point correction 0.405965 Eh
Thermal correction to Energy 0.433005 Eh
Thermal correction to Enthalpy 0.433949 Eh
Thermal correction to Gibbs Free Energy 0.345214 Eh
Sum of electronic and zero-point Energies -1588.413751 Eh
Sum of electronic and thermal Energies -1588.386712 Eh
Sum of electronic and thermal Enthalpies -1588.385768 Eh
Sum of electronic and thermal Free Energies -1588.474503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2986 1.6461 3.1426 3.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5779 -156.4465 -169.7323 -9.3715 -8.3871 -0.9636

JOB |

Energies

Energy Value Units
SCF Done: -1588.81971650 Eh

Energy Value Units
HF -1588.8197165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2986 1.6461 3.1425 3.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5779 -156.4465 -169.7323 -9.3715 -8.3871 -0.9636

JOB |

Energies

Energy Value Units
SCF Done: -1588.81971650 Eh

Energy Value Units
HF -1588.8197165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2986 1.6461 3.1425 3.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5779 -156.4465 -169.7323 -9.3715 -8.3871 -0.9636

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1588.90701570 Eh

Energy Value Units
HF -1588.9070157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3567 1.6363 3.1345 3.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2119 -156.3421 -169.0220 -9.0869 -8.3747 -0.8656

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