GENERAL INFO

Title: /AB-DB Cephalosporins - Cephalotin -1 Cephalosporins - Cephalotin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500556
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H15N2O6S2
Calculation type: Geometry optimization Minimum
Method(s): B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -1976.13057535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9379 11.7393 -10.7312 19.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6781 -192.4169 -183.0561 -59.8076 4.4785 19.6584

JOB |

Energies

Energy Value Units
SCF Done: -1976.13057535 Eh
Zero-point correction 0.298536 Eh
Thermal correction to Energy 0.324006 Eh
Thermal correction to Enthalpy 0.324950 Eh
Thermal correction to Gibbs Free Energy 0.235436 Eh
Sum of electronic and zero-point Energies -1975.832039 Eh
Sum of electronic and thermal Energies -1975.806570 Eh
Sum of electronic and thermal Enthalpies -1975.805625 Eh
Sum of electronic and thermal Free Energies -1975.895140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9379 11.7393 -10.7311 19.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6781 -192.4170 -183.0560 -59.8076 4.4784 19.6584

Report data Creative Commons License
This HTML file Creative Commons License