GENERAL INFO

Title: Carbosulfan_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388707
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H32N2O3S
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: -1515.18545541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5032 3.8189 5.0324 6.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3443 -161.8316 -173.8595 0.2940 5.2072 7.4376

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Energies

Energy Value Units
SCF Done: -1515.18545541 Eh
Zero-point correction 0.497670 Eh
Thermal correction to Energy 0.526124 Eh
Thermal correction to Enthalpy 0.527068 Eh
Thermal correction to Gibbs Free Energy 0.439143 Eh
Sum of electronic and zero-point Energies -1514.687785 Eh
Sum of electronic and thermal Energies -1514.659332 Eh
Sum of electronic and thermal Enthalpies -1514.658387 Eh
Sum of electronic and thermal Free Energies -1514.746313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5032 3.8189 5.0324 6.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3443 -161.8316 -173.8595 0.2940 5.2072 7.4376

JOB |

Energies

Energy Value Units
SCF Done: -1515.18545541 Eh

Energy Value Units
HF -1515.1854554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5032 3.8189 5.0324 6.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3442 -161.8316 -173.8595 0.2940 5.2072 7.4376

JOB |

Energies

Energy Value Units
SCF Done: -1515.18545541 Eh

Energy Value Units
HF -1515.1854554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5032 3.8189 5.0324 6.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3442 -161.8316 -173.8595 0.2940 5.2072 7.4376

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1515.27051038 Eh

Energy Value Units
HF -1515.2705104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3669 3.7212 5.0417 6.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9633 -161.7621 -173.4493 0.4022 4.9973 7.2631

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