GENERAL INFO

Title: /AB-DB Cephalosporins - Ceftaroline 0 Cephalosporins - Ceftaroline 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500042
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C22H20N8O5S4
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -3257.23655985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.3817 30.7394 -22.1727 42.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.2179 -165.7242 -146.2117 17.9698 -43.6059 -10.0705

JOB |

Energies

Energy Value Units
SCF Done: -3257.23655985 Eh
Zero-point correction 0.421517 Eh
Thermal correction to Energy 0.459689 Eh
Thermal correction to Enthalpy 0.460633 Eh
Thermal correction to Gibbs Free Energy 0.342285 Eh
Sum of electronic and zero-point Energies -3256.815043 Eh
Sum of electronic and thermal Energies -3256.776871 Eh
Sum of electronic and thermal Enthalpies -3256.775927 Eh
Sum of electronic and thermal Free Energies -3256.894275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.3817 30.7394 -22.1727 42.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.2179 -165.7242 -146.2117 17.9698 -43.6059 -10.0705

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