GENERAL INFO

Title: /AB-DB Cephalosporins - Cefmetazole -1 Cephalosporins - Cefmetazole -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500101
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C15H16N7O5S3
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: -2535.26315521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7383 1.3765 -15.6946 15.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.0447 -218.3003 -252.6477 32.5296 -49.4019 -2.2212

JOB |

Energies

Energy Value Units
SCF Done: -2535.26315521 Eh
Zero-point correction 0.325594 Eh
Thermal correction to Energy 0.356381 Eh
Thermal correction to Enthalpy 0.357325 Eh
Thermal correction to Gibbs Free Energy 0.257094 Eh
Sum of electronic and zero-point Energies -2534.937561 Eh
Sum of electronic and thermal Energies -2534.906774 Eh
Sum of electronic and thermal Enthalpies -2534.905830 Eh
Sum of electronic and thermal Free Energies -2535.006061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7383 1.3765 -15.6946 15.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.0448 -218.3002 -252.6477 32.5296 -49.4019 -2.2212

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