GENERAL INFO

Title: pyributicarb_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/299483
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: -1357.63460217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2929 1.7551 -1.4217 2.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8248 -149.2991 -138.8684 -3.7797 4.7233 8.7366

JOB |

Energies

Energy Value Units
SCF Done: -1357.63460217 Eh
Zero-point correction 0.369678 Eh
Thermal correction to Energy 0.392619 Eh
Thermal correction to Enthalpy 0.393563 Eh
Thermal correction to Gibbs Free Energy 0.314411 Eh
Sum of electronic and zero-point Energies -1357.264924 Eh
Sum of electronic and thermal Energies -1357.241983 Eh
Sum of electronic and thermal Enthalpies -1357.241039 Eh
Sum of electronic and thermal Free Energies -1357.320192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2929 1.7551 -1.4217 2.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8248 -149.2991 -138.8685 -3.7797 4.7233 8.7366

JOB |

Energies

Energy Value Units
SCF Done: -1357.63460217 Eh

Energy Value Units
HF -1357.6346022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2929 1.7551 -1.4217 2.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8248 -149.2991 -138.8684 -3.7797 4.7233 8.7366

JOB |

Energies

Energy Value Units
SCF Done: -1357.63460217 Eh

Energy Value Units
HF -1357.6346022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2929 1.7551 -1.4217 2.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8248 -149.2991 -138.8684 -3.7797 4.7233 8.7366

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1357.70819605 Eh

Energy Value Units
HF -1357.7081961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3409 1.8263 -1.4235 2.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5182 -148.8779 -139.0407 -3.3578 4.2681 8.4261

Report data Creative Commons License
This HTML file Creative Commons License