GENERAL INFO

Title: /AB-DB Cephalosporins - Cefuroxime -1 Cephalosporins - Cefuroxime -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500247
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H15N4O8S
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: -1837.82540861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6509 7.2700 -13.0741 23.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.7264 -174.6709 -208.4014 -52.9587 40.2138 2.6783

JOB |

Energies

Energy Value Units
SCF Done: -1837.82540861 Eh
Zero-point correction 0.316744 Eh
Thermal correction to Energy 0.344684 Eh
Thermal correction to Enthalpy 0.345628 Eh
Thermal correction to Gibbs Free Energy 0.251499 Eh
Sum of electronic and zero-point Energies -1837.508665 Eh
Sum of electronic and thermal Energies -1837.480724 Eh
Sum of electronic and thermal Enthalpies -1837.479780 Eh
Sum of electronic and thermal Free Energies -1837.573910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6509 7.2700 -13.0741 23.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.7264 -174.6709 -208.4014 -52.9586 40.2138 2.6783

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