GENERAL INFO

Title: Carbosulfan_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388716
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: -1515.17219626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1387 2.4454 -2.7597 3.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1847 -165.5096 -171.3527 -0.7146 2.3788 -6.5282

JOB |

Energies

Energy Value Units
SCF Done: -1515.17219626 Eh
Zero-point correction 0.498318 Eh
Thermal correction to Energy 0.527187 Eh
Thermal correction to Enthalpy 0.528131 Eh
Thermal correction to Gibbs Free Energy 0.437376 Eh
Sum of electronic and zero-point Energies -1514.673878 Eh
Sum of electronic and thermal Energies -1514.645010 Eh
Sum of electronic and thermal Enthalpies -1514.644066 Eh
Sum of electronic and thermal Free Energies -1514.734821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1387 2.4454 -2.7597 3.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1847 -165.5096 -171.3527 -0.7146 2.3788 -6.5283

JOB |

Energies

Energy Value Units
SCF Done: -1515.17219626 Eh

Energy Value Units
HF -1515.1721963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1387 2.4454 -2.7597 3.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1847 -165.5096 -171.3527 -0.7146 2.3788 -6.5282

JOB |

Energies

Energy Value Units
SCF Done: -1515.17219626 Eh

Energy Value Units
HF -1515.1721963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1387 2.4454 -2.7597 3.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1847 -165.5096 -171.3527 -0.7146 2.3788 -6.5282

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1515.25874688 Eh

Energy Value Units
HF -1515.2587469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2139 2.3544 -2.7523 3.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5793 -165.2700 -170.8975 -0.7358 2.2016 -6.2874

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