GENERAL INFO

Title: pyributicarb_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431955
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: -1357.63465201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2683 1.7404 1.4291 2.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7235 -149.2707 -138.7633 -3.7425 -4.7268 -8.9199

JOB |

Energies

Energy Value Units
SCF Done: -1357.63465201 Eh
Zero-point correction 0.369744 Eh
Thermal correction to Energy 0.392657 Eh
Thermal correction to Enthalpy 0.393601 Eh
Thermal correction to Gibbs Free Energy 0.314577 Eh
Sum of electronic and zero-point Energies -1357.264908 Eh
Sum of electronic and thermal Energies -1357.241995 Eh
Sum of electronic and thermal Enthalpies -1357.241051 Eh
Sum of electronic and thermal Free Energies -1357.320075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2683 1.7404 1.4291 2.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7235 -149.2707 -138.7633 -3.7425 -4.7268 -8.9199

JOB |

Energies

Energy Value Units
SCF Done: -1357.63465201 Eh

Energy Value Units
HF -1357.634652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2683 1.7404 1.4291 2.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7235 -149.2707 -138.7633 -3.7425 -4.7268 -8.9199

JOB |

Energies

Energy Value Units
SCF Done: -1357.63465201 Eh

Energy Value Units
HF -1357.634652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2683 1.7404 1.4291 2.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7235 -149.2707 -138.7633 -3.7425 -4.7268 -8.9199

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1357.70820488 Eh

Energy Value Units
HF -1357.7082049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3115 1.8092 1.4355 2.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3617 -148.8505 -138.9487 -3.3197 -4.2790 -8.6011

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