GENERAL INFO

Title: methasulfocarb_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279968
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H11NO4S2
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1501.86241202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5170 -0.8713 0.0087 9.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2410 -108.5457 -106.2563 13.5020 -0.0531 -0.0144

JOB |

Energies

Energy Value Units
SCF Done: -1501.86241202 Eh
Zero-point correction 0.197244 Eh
Thermal correction to Energy 0.214106 Eh
Thermal correction to Enthalpy 0.215050 Eh
Thermal correction to Gibbs Free Energy 0.149933 Eh
Sum of electronic and zero-point Energies -1501.665168 Eh
Sum of electronic and thermal Energies -1501.648306 Eh
Sum of electronic and thermal Enthalpies -1501.647362 Eh
Sum of electronic and thermal Free Energies -1501.712479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5170 -0.8713 0.0087 9.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2410 -108.5457 -106.2563 13.5020 -0.0531 -0.0144

JOB |

Energies

Energy Value Units
SCF Done: -1501.86241202 Eh

Energy Value Units
HF -1501.862412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5170 -0.8713 0.0087 9.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2410 -108.5457 -106.2563 13.5020 -0.0531 -0.0144

JOB |

Energies

Energy Value Units
SCF Done: -1501.86241202 Eh

Energy Value Units
HF -1501.862412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5170 -0.8713 0.0087 9.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2410 -108.5457 -106.2563 13.5020 -0.0531 -0.0144

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1501.97174562 Eh

Energy Value Units
HF -1501.9717456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4970 -0.9799 0.0082 9.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1569 -107.4009 -105.5055 13.5266 -0.0509 -0.0132

Report data Creative Commons License
This HTML file Creative Commons License