GENERAL INFO

Title: /AB-DB Cephalosporins - Ceftolozane 0 Cephalosporins - Ceftolozane 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499823
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C23H30N12O8S2
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: -2949.72650252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.7187 0.6138 -30.9425 42.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2760 -203.8219 -304.6918 59.9803 -43.9261 16.3882

JOB |

Energies

Energy Value Units
SCF Done: -2949.72650252 Eh
Zero-point correction 0.574334 Eh
Thermal correction to Energy 0.619603 Eh
Thermal correction to Enthalpy 0.620548 Eh
Thermal correction to Gibbs Free Energy 0.492200 Eh
Sum of electronic and zero-point Energies -2949.152169 Eh
Sum of electronic and thermal Energies -2949.106899 Eh
Sum of electronic and thermal Enthalpies -2949.105955 Eh
Sum of electronic and thermal Free Energies -2949.234302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.7187 0.6138 -30.9425 42.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2760 -203.8219 -304.6918 59.9803 -43.9261 16.3883

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