GENERAL INFO

Title: /AB-DB Cephalosporins - Ceforanide -1 Cephalosporins - Ceforanide -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500552
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C20H20N7O6S2
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: -2405.29138394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
66.1734 -15.1520 -9.4433 68.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.1110 -192.2600 -281.1723 -138.9183 -0.1826 -27.2481

JOB |

Energies

Energy Value Units
SCF Done: -2405.29138394 Eh
Zero-point correction 0.410813 Eh
Thermal correction to Energy 0.443500 Eh
Thermal correction to Enthalpy 0.444444 Eh
Thermal correction to Gibbs Free Energy 0.339367 Eh
Sum of electronic and zero-point Energies -2404.880571 Eh
Sum of electronic and thermal Energies -2404.847884 Eh
Sum of electronic and thermal Enthalpies -2404.846939 Eh
Sum of electronic and thermal Free Energies -2404.952017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
66.1734 -15.1520 -9.4433 68.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.1111 -192.2601 -281.1723 -138.9182 -0.1827 -27.2481

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