GENERAL INFO

Title: prosulfocarb_CONF273_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256656
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H21NOS
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: -1074.58958541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9247 3.3826 1.6023 4.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0906 -117.5443 -109.7222 5.1025 2.1075 -6.0601

JOB |

Energies

Energy Value Units
SCF Done: -1074.58958541 Eh
Zero-point correction 0.325762 Eh
Thermal correction to Energy 0.344560 Eh
Thermal correction to Enthalpy 0.345505 Eh
Thermal correction to Gibbs Free Energy 0.275398 Eh
Sum of electronic and zero-point Energies -1074.263823 Eh
Sum of electronic and thermal Energies -1074.245025 Eh
Sum of electronic and thermal Enthalpies -1074.244081 Eh
Sum of electronic and thermal Free Energies -1074.314188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9247 3.3826 1.6023 4.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0906 -117.5443 -109.7222 5.1025 2.1075 -6.0601

JOB |

Energies

Energy Value Units
SCF Done: -1074.58958541 Eh

Energy Value Units
HF -1074.5895854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9247 3.3826 1.6023 4.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0906 -117.5443 -109.7222 5.1025 2.1075 -6.0601

JOB |

Energies

Energy Value Units
SCF Done: -1074.58958541 Eh

Energy Value Units
HF -1074.5895854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9247 3.3826 1.6023 4.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0906 -117.5443 -109.7222 5.1025 2.1075 -6.0601

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1074.63988670 Eh

Energy Value Units
HF -1074.6398867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9016 3.3587 1.5897 4.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4120 -117.2202 -109.5235 5.1607 2.1411 -5.9838

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