GENERAL INFO

Title: /AB-DB Cephalosporins - Cephapirin -1 Cephalosporins - Cephapirin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500394
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H16N3O6S2
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: -2069.59904249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8961 12.4904 -10.0430 19.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.2053 -202.5679 -190.3680 -38.1088 -1.3416 13.0348

JOB |

Energies

Energy Value Units
SCF Done: -2069.59904249 Eh
Zero-point correction 0.321590 Eh
Thermal correction to Energy 0.348798 Eh
Thermal correction to Enthalpy 0.349742 Eh
Thermal correction to Gibbs Free Energy 0.255938 Eh
Sum of electronic and zero-point Energies -2069.277453 Eh
Sum of electronic and thermal Energies -2069.250245 Eh
Sum of electronic and thermal Enthalpies -2069.249300 Eh
Sum of electronic and thermal Free Energies -2069.343105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8961 12.4903 -10.0430 19.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.2053 -202.5679 -190.3680 -38.1088 -1.3416 13.0348

Report data Creative Commons License
This HTML file Creative Commons License