GENERAL INFO

Title: /AB-DB Cephalosporins - Cefacetrile -1 Cephalosporins - Cefacetrile -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500075
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C13H12N3O6S
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: -1516.55827716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5641 14.5604 -1.2387 14.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9902 -185.2063 -144.3701 -41.7153 -43.5014 -6.3692

JOB |

Energies

Energy Value Units
SCF Done: -1516.55827716 Eh
Zero-point correction 0.249276 Eh
Thermal correction to Energy 0.272324 Eh
Thermal correction to Enthalpy 0.273268 Eh
Thermal correction to Gibbs Free Energy 0.190610 Eh
Sum of electronic and zero-point Energies -1516.309001 Eh
Sum of electronic and thermal Energies -1516.285954 Eh
Sum of electronic and thermal Enthalpies -1516.285009 Eh
Sum of electronic and thermal Free Energies -1516.367667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5641 14.5604 -1.2387 14.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9903 -185.2063 -144.3701 -41.7153 -43.5014 -6.3692

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