GENERAL INFO

Title: Carbosulfan_CONF94_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388704
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: -1515.18543631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5342 4.2427 4.9491 6.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1665 -160.8228 -178.2895 -1.7200 -4.7512 6.3299

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Energies

Energy Value Units
SCF Done: -1515.18543631 Eh
Zero-point correction 0.498010 Eh
Thermal correction to Energy 0.526336 Eh
Thermal correction to Enthalpy 0.527280 Eh
Thermal correction to Gibbs Free Energy 0.440000 Eh
Sum of electronic and zero-point Energies -1514.687426 Eh
Sum of electronic and thermal Energies -1514.659101 Eh
Sum of electronic and thermal Enthalpies -1514.658157 Eh
Sum of electronic and thermal Free Energies -1514.745436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5342 4.2427 4.9491 6.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1665 -160.8228 -178.2895 -1.7199 -4.7512 6.3299

JOB |

Energies

Energy Value Units
SCF Done: -1515.18543631 Eh

Energy Value Units
HF -1515.1854363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5342 4.2427 4.9491 6.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1665 -160.8228 -178.2895 -1.7200 -4.7512 6.3299

JOB |

Energies

Energy Value Units
SCF Done: -1515.18543631 Eh

Energy Value Units
HF -1515.1854363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5342 4.2427 4.9491 6.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1665 -160.8228 -178.2895 -1.7200 -4.7512 6.3299

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1515.27041431 Eh

Energy Value Units
HF -1515.2704143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4092 4.1494 4.9366 6.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8381 -160.7651 -177.8036 -1.7627 -4.5651 6.1351

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