GENERAL INFO

Title: orbencarb_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369369
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H16ClNOS
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1455.56062090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7006 0.7069 -2.7052 3.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9428 -109.7464 -110.5705 -7.6080 -5.3452 -3.7746

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Energies

Energy Value Units
SCF Done: -1455.56062090 Eh
Zero-point correction 0.259591 Eh
Thermal correction to Energy 0.276721 Eh
Thermal correction to Enthalpy 0.277665 Eh
Thermal correction to Gibbs Free Energy 0.211900 Eh
Sum of electronic and zero-point Energies -1455.301030 Eh
Sum of electronic and thermal Energies -1455.283900 Eh
Sum of electronic and thermal Enthalpies -1455.282956 Eh
Sum of electronic and thermal Free Energies -1455.348721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7006 0.7069 -2.7052 3.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9428 -109.7464 -110.5705 -7.6080 -5.3452 -3.7746

JOB |

Energies

Energy Value Units
SCF Done: -1455.56062090 Eh

Energy Value Units
HF -1455.5606209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7006 0.7069 -2.7052 3.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9428 -109.7464 -110.5705 -7.6080 -5.3452 -3.7746

JOB |

Energies

Energy Value Units
SCF Done: -1455.56062090 Eh

Energy Value Units
HF -1455.5606209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7006 0.7069 -2.7052 3.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9428 -109.7464 -110.5705 -7.6080 -5.3452 -3.7746

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1455.61127417 Eh

Energy Value Units
HF -1455.6112742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6801 0.6534 -2.6816 3.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9499 -109.5404 -110.2582 -7.5604 -5.4226 -3.7458

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