GENERAL INFO

Title: /AB-DB Cephalosporins - Cefazolin -1 Cephalosporins - Cefazolin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499942
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C14H13N8O4S3
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: -2474.88938389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0459 10.9157 8.7291 14.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.9819 -199.2866 -277.1982 -29.0753 -64.9176 -47.0306

JOB |

Energies

Energy Value Units
SCF Done: -2474.88938389 Eh
Zero-point correction 0.289216 Eh
Thermal correction to Energy 0.316532 Eh
Thermal correction to Enthalpy 0.317476 Eh
Thermal correction to Gibbs Free Energy 0.224060 Eh
Sum of electronic and zero-point Energies -2474.600168 Eh
Sum of electronic and thermal Energies -2474.572852 Eh
Sum of electronic and thermal Enthalpies -2474.571908 Eh
Sum of electronic and thermal Free Energies -2474.665324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0459 10.9157 8.7291 14.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.9820 -199.2866 -277.1982 -29.0754 -64.9177 -47.0306

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