GENERAL INFO

Title: Carbosulfan_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388714
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

JOB |

Energies

Energy Value Units
SCF Done: -1515.17255217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3334 2.5347 2.4905 3.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2871 -164.0922 -172.2374 -0.7442 3.2249 5.2461

JOB |

Energies

Energy Value Units
SCF Done: -1515.17255217 Eh
Zero-point correction 0.498595 Eh
Thermal correction to Energy 0.527274 Eh
Thermal correction to Enthalpy 0.528218 Eh
Thermal correction to Gibbs Free Energy 0.438749 Eh
Sum of electronic and zero-point Energies -1514.673957 Eh
Sum of electronic and thermal Energies -1514.645279 Eh
Sum of electronic and thermal Enthalpies -1514.644334 Eh
Sum of electronic and thermal Free Energies -1514.733803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3334 2.5347 2.4905 3.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2871 -164.0922 -172.2374 -0.7442 3.2249 5.2461

JOB |

Energies

Energy Value Units
SCF Done: -1515.17255217 Eh

Energy Value Units
HF -1515.1725522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3334 2.5347 2.4905 3.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2871 -164.0922 -172.2374 -0.7442 3.2249 5.2461

JOB |

Energies

Energy Value Units
SCF Done: -1515.17255217 Eh

Energy Value Units
HF -1515.1725522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3334 2.5347 2.4905 3.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2871 -164.0922 -172.2374 -0.7442 3.2249 5.2461

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1515.25916019 Eh

Energy Value Units
HF -1515.2591602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2417 2.4524 2.4965 3.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6559 -163.8712 -171.7814 -0.6732 3.0187 5.0423

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