GENERAL INFO

Title: Carbosulfan_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388717
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: -1515.17219627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1385 2.4450 -2.7599 3.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1847 -165.5111 -171.3513 -0.7150 2.3778 -6.5289

JOB |

Energies

Energy Value Units
SCF Done: -1515.17219627 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 0.437375 Eh
Sum of electronic and zero-point Energies -1514.673879 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
0.1385 2.4450 -2.7599 3.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1847 -165.5111 -171.3513 -0.7150 2.3778 -6.5289

JOB |

Energies

Energy Value Units
SCF Done: -1515.17219627 Eh

Energy Value Units
HF -1515.1721963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1385 2.4450 -2.7599 3.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1847 -165.5111 -171.3513 -0.7150 2.3778 -6.5289

JOB |

Energies

Energy Value Units
SCF Done: -1515.17219627 Eh

Energy Value Units
HF -1515.1721963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1385 2.4450 -2.7599 3.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1847 -165.5111 -171.3513 -0.7150 2.3778 -6.5289

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1515.25874675 Eh

Energy Value Units
HF -1515.2587468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2137 2.3540 -2.7525 3.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5794 -165.2714 -170.8962 -0.7362 2.2007 -6.2881

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