GENERAL INFO

Title: Carbosulfan_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388715
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: -1515.17255223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3325 2.5350 2.4910 3.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2834 -164.0821 -172.2461 -0.7359 3.2273 5.2473

JOB |

Energies

Energy Value Units
SCF Done: -1515.17255223 Eh
Zero-point correction 0.498594 Eh
Thermal correction to Energy 0.527272 Eh
Thermal correction to Enthalpy 0.528216 Eh
Thermal correction to Gibbs Free Energy 0.438750 Eh
Sum of electronic and zero-point Energies -1514.673958 Eh
Sum of electronic and thermal Energies -1514.645280 Eh
Sum of electronic and thermal Enthalpies -1514.644336 Eh
Sum of electronic and thermal Free Energies -1514.733802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3325 2.5350 2.4910 3.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2833 -164.0821 -172.2461 -0.7359 3.2273 5.2473

JOB |

Energies

Energy Value Units
SCF Done: -1515.17255223 Eh

Energy Value Units
HF -1515.1725522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3325 2.5350 2.4910 3.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2834 -164.0821 -172.2461 -0.7359 3.2273 5.2473

JOB |

Energies

Energy Value Units
SCF Done: -1515.17255223 Eh

Energy Value Units
HF -1515.1725522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3325 2.5350 2.4910 3.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2834 -164.0821 -172.2461 -0.7359 3.2273 5.2473

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1515.25915749 Eh

Energy Value Units
HF -1515.2591575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2408 2.4528 2.4972 3.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6521 -163.8616 -171.7901 -0.6652 3.0211 5.0433

Report data Creative Commons License
This HTML file Creative Commons License