GENERAL INFO

Title: methasulfocarb_CONF40_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400499
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: -1501.86646463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7464 1.5245 5.5506 6.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5836 -108.6136 -99.4314 -35.1124 17.3098 -5.1325

JOB |

Energies

Energy Value Units
SCF Done: -1501.86646463 Eh
Zero-point correction 0.197128 Eh
Thermal correction to Energy 0.214044 Eh
Thermal correction to Enthalpy 0.214989 Eh
Thermal correction to Gibbs Free Energy 0.149825 Eh
Sum of electronic and zero-point Energies -1501.669337 Eh
Sum of electronic and thermal Energies -1501.652420 Eh
Sum of electronic and thermal Enthalpies -1501.651476 Eh
Sum of electronic and thermal Free Energies -1501.716639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7464 1.5245 5.5506 6.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5836 -108.6136 -99.4314 -35.1124 17.3098 -5.1325

JOB |

Energies

Energy Value Units
SCF Done: -1501.86646463 Eh

Energy Value Units
HF -1501.8664646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7464 1.5245 5.5506 6.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5835 -108.6136 -99.4314 -35.1124 17.3098 -5.1325

JOB |

Energies

Energy Value Units
SCF Done: -1501.86646463 Eh

Energy Value Units
HF -1501.8664646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7464 1.5245 5.5506 6.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5835 -108.6136 -99.4314 -35.1124 17.3098 -5.1325

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1501.97577541 Eh

Energy Value Units
HF -1501.9757754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8895 1.7113 5.4043 6.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7548 -107.3044 -98.9764 -33.7804 16.8176 -4.8409

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