GENERAL INFO

Title: Carbosulfan_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388708
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: -1515.18545562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5041 3.8189 5.0322 6.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3427 -161.8395 -173.8598 0.2919 5.2026 7.4395

JOB |

Energies

Energy Value Units
SCF Done: -1515.18545562 Eh
Zero-point correction 0.497674 Eh
Thermal correction to Energy 0.526126 Eh
Thermal correction to Enthalpy 0.527070 Eh
Thermal correction to Gibbs Free Energy 0.439154 Eh
Sum of electronic and zero-point Energies -1514.687781 Eh
Sum of electronic and thermal Energies -1514.659329 Eh
Sum of electronic and thermal Enthalpies -1514.658385 Eh
Sum of electronic and thermal Free Energies -1514.746302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5041 3.8189 5.0322 6.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3427 -161.8395 -173.8598 0.2919 5.2026 7.4395

JOB |

Energies

Energy Value Units
SCF Done: -1515.18545562 Eh

Energy Value Units
HF -1515.1854556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5041 3.8189 5.0322 6.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3427 -161.8395 -173.8598 0.2919 5.2026 7.4395

JOB |

Energies

Energy Value Units
SCF Done: -1515.18545562 Eh

Energy Value Units
HF -1515.1854556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5041 3.8189 5.0322 6.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3427 -161.8395 -173.8598 0.2919 5.2026 7.4395

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1515.27051234 Eh

Energy Value Units
HF -1515.2705123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3678 3.7212 5.0414 6.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9617 -161.7698 -173.4495 0.3999 4.9929 7.2652

Report data Creative Commons License
This HTML file Creative Commons License