GENERAL INFO

Title: methasulfocarb_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400501
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: -1501.86507480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4203 7.5928 -0.7626 9.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9181 -106.0406 -111.2422 18.9335 -11.7878 -9.5509

JOB |

Energies

Energy Value Units
SCF Done: -1501.86507480 Eh
Zero-point correction 0.197366 Eh
Thermal correction to Energy 0.214263 Eh
Thermal correction to Enthalpy 0.215207 Eh
Thermal correction to Gibbs Free Energy 0.149977 Eh
Sum of electronic and zero-point Energies -1501.667709 Eh
Sum of electronic and thermal Energies -1501.650812 Eh
Sum of electronic and thermal Enthalpies -1501.649868 Eh
Sum of electronic and thermal Free Energies -1501.715097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4203 7.5928 -0.7626 9.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9181 -106.0406 -111.2422 18.9335 -11.7878 -9.5509

JOB |

Energies

Energy Value Units
SCF Done: -1501.86507480 Eh

Energy Value Units
HF -1501.8650748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4203 7.5928 -0.7626 9.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9181 -106.0406 -111.2422 18.9335 -11.7878 -9.5509

JOB |

Energies

Energy Value Units
SCF Done: -1501.86507480 Eh

Energy Value Units
HF -1501.8650748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4203 7.5928 -0.7626 9.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9181 -106.0406 -111.2422 18.9335 -11.7878 -9.5509

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1501.97429951 Eh

Energy Value Units
HF -1501.9742995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1829 7.3038 -0.8008 9.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8452 -105.2868 -110.2069 17.6501 -12.0508 -9.0644

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