GENERAL INFO

Title: Bensultap_CONF85_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343349
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H21NO4S4
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: -2609.16870499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6733 0.8678 2.7850 3.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0017 -170.1765 -185.8929 8.6505 -31.9016 4.2282

JOB |

Energies

Energy Value Units
SCF Done: -2609.16870499 Eh
Zero-point correction 0.362426 Eh
Thermal correction to Energy 0.389085 Eh
Thermal correction to Enthalpy 0.390029 Eh
Thermal correction to Gibbs Free Energy 0.303214 Eh
Sum of electronic and zero-point Energies -2608.806279 Eh
Sum of electronic and thermal Energies -2608.779620 Eh
Sum of electronic and thermal Enthalpies -2608.778676 Eh
Sum of electronic and thermal Free Energies -2608.865491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6733 0.8678 2.7850 3.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0017 -170.1765 -185.8929 8.6505 -31.9016 4.2281

JOB |

Energies

Energy Value Units
SCF Done: -2609.16870499 Eh

Energy Value Units
HF -2609.168705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6733 0.8678 2.7850 3.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0017 -170.1765 -185.8929 8.6505 -31.9016 4.2281

JOB |

Energies

Energy Value Units
SCF Done: -2609.16870499 Eh

Energy Value Units
HF -2609.168705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6733 0.8678 2.7850 3.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0017 -170.1765 -185.8929 8.6505 -31.9016 4.2281

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2609.34771959 Eh

Energy Value Units
HF -2609.3477196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5329 0.7755 2.5872 3.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1666 -169.2756 -184.4868 8.1253 -30.6514 3.9795

Report data Creative Commons License
This HTML file Creative Commons License