GENERAL INFO

Title: pyributicarb_CONF72_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431952
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H22N2O2S
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: -1357.63467666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1108 -2.2940 -0.6446 2.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4776 -150.5093 -139.8071 7.6231 0.4672 1.6487

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Energies

Energy Value Units
SCF Done: -1357.63467666 Eh
Zero-point correction 0.369682 Eh
Thermal correction to Energy 0.392624 Eh
Thermal correction to Enthalpy 0.393568 Eh
Thermal correction to Gibbs Free Energy 0.314290 Eh
Sum of electronic and zero-point Energies -1357.264994 Eh
Sum of electronic and thermal Energies -1357.242053 Eh
Sum of electronic and thermal Enthalpies -1357.241108 Eh
Sum of electronic and thermal Free Energies -1357.320387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1108 -2.2940 -0.6446 2.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4776 -150.5092 -139.8071 7.6230 0.4672 1.6487

JOB |

Energies

Energy Value Units
SCF Done: -1357.63467666 Eh

Energy Value Units
HF -1357.6346767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1108 -2.2940 -0.6446 2.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4776 -150.5093 -139.8071 7.6231 0.4672 1.6487

JOB |

Energies

Energy Value Units
SCF Done: -1357.63467666 Eh

Energy Value Units
HF -1357.6346767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1108 -2.2940 -0.6446 2.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4776 -150.5093 -139.8071 7.6231 0.4672 1.6487

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1357.70832555 Eh

Energy Value Units
HF -1357.7083255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1788 -2.3281 -0.6302 2.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0934 -150.1688 -139.8617 6.9231 0.6000 1.5790

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