GENERAL INFO

Title: /AB-DB Cephalosporins - Cefpirome 0 Cephalosporins - Cefpirome 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499948
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C22H22N6O5S2
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: -2352.57202089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1515 15.4259 -8.4939 22.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0632 -258.9824 -206.3543 -40.7668 11.9338 20.3148

JOB |

Energies

Energy Value Units
SCF Done: -2352.57202089 Eh
Zero-point correction 0.433731 Eh
Thermal correction to Energy 0.466419 Eh
Thermal correction to Enthalpy 0.467363 Eh
Thermal correction to Gibbs Free Energy 0.364192 Eh
Sum of electronic and zero-point Energies -2352.138290 Eh
Sum of electronic and thermal Energies -2352.105602 Eh
Sum of electronic and thermal Enthalpies -2352.104658 Eh
Sum of electronic and thermal Free Energies -2352.207829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1515 15.4259 -8.4939 22.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0632 -258.9824 -206.3543 -40.7668 11.9338 20.3148

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