GENERAL INFO

Title: /AB-DB Oxacephem - Latamoxef -2 Oxacephem - Latamoxef -2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500614
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C20H18N6O9S
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: -2 1

JOB |

Energies

Energy Value Units
SCF Done: -2176.92742155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0297 -14.2548 5.3468 15.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.1430 -242.3240 -278.3286 -64.3365 18.3083 -33.5789

JOB |

Energies

Energy Value Units
SCF Done: -2176.92742155 Eh
Zero-point correction 0.386886 Eh
Thermal correction to Energy 0.420774 Eh
Thermal correction to Enthalpy 0.421719 Eh
Thermal correction to Gibbs Free Energy 0.313883 Eh
Sum of electronic and zero-point Energies -2176.540535 Eh
Sum of electronic and thermal Energies -2176.506647 Eh
Sum of electronic and thermal Enthalpies -2176.505703 Eh
Sum of electronic and thermal Free Energies -2176.613538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0297 -14.2548 5.3468 15.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.1430 -242.3240 -278.3286 -64.3365 18.3082 -33.5790

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