GENERAL INFO

Title: methasulfocarb_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279965
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1501.86509327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4132 1.6533 4.4338 9.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2145 -104.7810 -104.1954 -8.5600 -13.5677 9.6020

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Energies

Energy Value Units
SCF Done: -1501.86509327 Eh
Zero-point correction 0.197205 Eh
Thermal correction to Energy 0.214137 Eh
Thermal correction to Enthalpy 0.215081 Eh
Thermal correction to Gibbs Free Energy 0.149611 Eh
Sum of electronic and zero-point Energies -1501.667889 Eh
Sum of electronic and thermal Energies -1501.650956 Eh
Sum of electronic and thermal Enthalpies -1501.650012 Eh
Sum of electronic and thermal Free Energies -1501.715482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4132 1.6533 4.4338 9.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2145 -104.7810 -104.1954 -8.5600 -13.5677 9.6020

JOB |

Energies

Energy Value Units
SCF Done: -1501.86509327 Eh

Energy Value Units
HF -1501.8650933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4132 1.6533 4.4338 9.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2145 -104.7810 -104.1954 -8.5600 -13.5677 9.6020

JOB |

Energies

Energy Value Units
SCF Done: -1501.86509327 Eh

Energy Value Units
HF -1501.8650933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4132 1.6533 4.4338 9.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2145 -104.7810 -104.1954 -8.5600 -13.5677 9.6020

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1501.97433787 Eh

Energy Value Units
HF -1501.9743379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0652 1.3513 4.3755 9.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9771 -104.1361 -103.5385 -7.7878 -13.4372 9.1848

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