GENERAL INFO

Title: methasulfocarb_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279970
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: -1501.86179030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1662 1.9792 3.0486 8.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4932 -104.5476 -104.9342 -7.5460 -13.4670 7.7411

JOB |

Energies

Energy Value Units
SCF Done: -1501.86179030 Eh
Zero-point correction 0.197110 Eh
Thermal correction to Energy 0.214031 Eh
Thermal correction to Enthalpy 0.214975 Eh
Thermal correction to Gibbs Free Energy 0.149679 Eh
Sum of electronic and zero-point Energies -1501.664681 Eh
Sum of electronic and thermal Energies -1501.647759 Eh
Sum of electronic and thermal Enthalpies -1501.646815 Eh
Sum of electronic and thermal Free Energies -1501.712111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1662 1.9792 3.0486 8.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4932 -104.5476 -104.9342 -7.5460 -13.4670 7.7411

JOB |

Energies

Energy Value Units
SCF Done: -1501.86179030 Eh

Energy Value Units
HF -1501.8617903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1662 1.9792 3.0486 8.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4932 -104.5476 -104.9342 -7.5460 -13.4670 7.7411

JOB |

Energies

Energy Value Units
SCF Done: -1501.86179030 Eh

Energy Value Units
HF -1501.8617903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1662 1.9792 3.0486 8.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4932 -104.5476 -104.9342 -7.5460 -13.4670 7.7411

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1501.97177090 Eh

Energy Value Units
HF -1501.9717709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8263 1.6932 3.0201 8.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2874 -103.9379 -104.2529 -6.8489 -13.3811 7.3682

Report data Creative Commons License
This HTML file Creative Commons License