GENERAL INFO

Title: methasulfocarb_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400500
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: -1501.86518048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1043 -0.9862 -0.1474 10.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3913 -108.3513 -106.0747 -14.7488 -0.4239 -0.0898

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Energies

Energy Value Units
SCF Done: -1501.86518048 Eh
Zero-point correction 0.197321 Eh
Thermal correction to Energy 0.214182 Eh
Thermal correction to Enthalpy 0.215126 Eh
Thermal correction to Gibbs Free Energy 0.149840 Eh
Sum of electronic and zero-point Energies -1501.667860 Eh
Sum of electronic and thermal Energies -1501.650998 Eh
Sum of electronic and thermal Enthalpies -1501.650054 Eh
Sum of electronic and thermal Free Energies -1501.715341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1043 -0.9862 -0.1474 10.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3913 -108.3513 -106.0747 -14.7488 -0.4239 -0.0898

JOB |

Energies

Energy Value Units
SCF Done: -1501.86518048 Eh

Energy Value Units
HF -1501.8651805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1043 -0.9862 -0.1474 10.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3913 -108.3513 -106.0747 -14.7488 -0.4239 -0.0898

JOB |

Energies

Energy Value Units
SCF Done: -1501.86518048 Eh

Energy Value Units
HF -1501.8651805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1043 -0.9862 -0.1474 10.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3913 -108.3513 -106.0747 -14.7488 -0.4239 -0.0898

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1501.97389588 Eh

Energy Value Units
HF -1501.9738959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1057 -1.0997 -0.1460 10.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3916 -107.1786 -105.3240 -14.8080 -0.4174 -0.0851

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