GENERAL INFO

Title: benthiavalicarb_CONF457_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399656
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: -1588.81971647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2985 1.6467 3.1416 3.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5773 -156.4470 -169.7310 -9.3770 -8.3855 -0.9629

JOB |

Energies

Energy Value Units
SCF Done: -1588.81971647 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 0.345209 Eh
Sum of electronic and zero-point Energies -1588.413752 Eh
Sum of electronic and thermal Energies -1588.386712 Eh
Sum of electronic and thermal Enthalpies -1588.385767 Eh
Sum of electronic and thermal Free Energies -1588.474507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2985 1.6467 3.1416 3.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5773 -156.4470 -169.7310 -9.3770 -8.3855 -0.9629

JOB |

Energies

Energy Value Units
SCF Done: -1588.81971647 Eh

Energy Value Units
HF -1588.8197165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2985 1.6467 3.1416 3.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5773 -156.4470 -169.7310 -9.3770 -8.3855 -0.9629

JOB |

Energies

Energy Value Units
SCF Done: -1588.81971647 Eh

Energy Value Units
HF -1588.8197165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2985 1.6467 3.1416 3.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5773 -156.4470 -169.7310 -9.3770 -8.3855 -0.9629

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1588.90701569 Eh

Energy Value Units
HF -1588.9070157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3566 1.6369 3.1336 3.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2115 -156.3427 -169.0207 -9.0921 -8.3731 -0.8648

Report data Creative Commons License
This HTML file Creative Commons License