GENERAL INFO

Title: benthiavalicarb_CONF696_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399654
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: -1588.81971654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2995 1.6453 3.1431 3.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5838 -156.4522 -169.7250 -9.3588 -8.3852 -0.9540

JOB |

Energies

Energy Value Units
SCF Done: -1588.81971654 Eh
Zero-point correction 0.405964 Eh
Thermal correction to Energy 0.433006 Eh
Thermal correction to Enthalpy 0.433950 Eh
Thermal correction to Gibbs Free Energy 0.345187 Eh
Sum of electronic and zero-point Energies -1588.413753 Eh
Sum of electronic and thermal Energies -1588.386710 Eh
Sum of electronic and thermal Enthalpies -1588.385766 Eh
Sum of electronic and thermal Free Energies -1588.474530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2995 1.6453 3.1431 3.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5838 -156.4522 -169.7250 -9.3588 -8.3852 -0.9540

JOB |

Energies

Energy Value Units
SCF Done: -1588.81971654 Eh

Energy Value Units
HF -1588.8197165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2995 1.6453 3.1431 3.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5838 -156.4522 -169.7250 -9.3588 -8.3852 -0.9540

JOB |

Energies

Energy Value Units
SCF Done: -1588.81971654 Eh

Energy Value Units
HF -1588.8197165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2995 1.6453 3.1431 3.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5838 -156.4522 -169.7250 -9.3588 -8.3852 -0.9540

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1588.90701830 Eh

Energy Value Units
HF -1588.9070183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3575 1.6357 3.1350 3.5540

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2170 -156.3478 -169.0151 -9.0752 -8.3729 -0.8563

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