GENERAL INFO

Title: pyributicarb_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431953
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: -1357.63460211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2907 1.7565 1.4210 2.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8198 -149.3136 -138.8616 3.7826 4.7247 -8.7216

JOB |

Energies

Energy Value Units
SCF Done: -1357.63460211 Eh
Zero-point correction 0.369678 Eh
Thermal correction to Energy 0.392620 Eh
Thermal correction to Enthalpy 0.393565 Eh
Thermal correction to Gibbs Free Energy 0.314399 Eh
Sum of electronic and zero-point Energies -1357.264924 Eh
Sum of electronic and thermal Energies -1357.241982 Eh
Sum of electronic and thermal Enthalpies -1357.241038 Eh
Sum of electronic and thermal Free Energies -1357.320204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2907 1.7565 1.4210 2.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8198 -149.3136 -138.8616 3.7826 4.7247 -8.7216

JOB |

Energies

Energy Value Units
SCF Done: -1357.63460211 Eh

Energy Value Units
HF -1357.6346021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2907 1.7565 1.4210 2.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8198 -149.3136 -138.8616 3.7826 4.7247 -8.7216

JOB |

Energies

Energy Value Units
SCF Done: -1357.63460211 Eh

Energy Value Units
HF -1357.6346021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2907 1.7565 1.4210 2.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8198 -149.3136 -138.8616 3.7826 4.7247 -8.7216

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1357.70819638 Eh

Energy Value Units
HF -1357.7081964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3386 1.8278 1.4228 2.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5134 -148.8917 -139.0341 3.3603 4.2697 -8.4120

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