GENERAL INFO

Title: pyributicarb_CONF68_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379719
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: -1357.63473799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0553 -2.3328 -0.5769 2.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2095 -150.6773 -139.7240 -7.5800 -0.2903 2.0647

JOB |

Energies

Energy Value Units
SCF Done: -1357.63473799 Eh
Zero-point correction 0.369727 Eh
Thermal correction to Energy 0.392643 Eh
Thermal correction to Enthalpy 0.393587 Eh
Thermal correction to Gibbs Free Energy 0.314472 Eh
Sum of electronic and zero-point Energies -1357.265011 Eh
Sum of electronic and thermal Energies -1357.242095 Eh
Sum of electronic and thermal Enthalpies -1357.241151 Eh
Sum of electronic and thermal Free Energies -1357.320266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0553 -2.3328 -0.5769 2.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2095 -150.6773 -139.7240 -7.5800 -0.2903 2.0647

JOB |

Energies

Energy Value Units
SCF Done: -1357.63473799 Eh

Energy Value Units
HF -1357.634738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0553 -2.3328 -0.5769 2.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2095 -150.6773 -139.7240 -7.5800 -0.2903 2.0647

JOB |

Energies

Energy Value Units
SCF Done: -1357.63473799 Eh

Energy Value Units
HF -1357.634738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0553 -2.3328 -0.5769 2.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2095 -150.6773 -139.7240 -7.5800 -0.2903 2.0647

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1357.70835057 Eh

Energy Value Units
HF -1357.7083506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1187 -2.3691 -0.5569 2.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7955 -150.3315 -139.7780 -6.8900 -0.4188 1.9812

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