GENERAL INFO

Title: /AB-DB Cephalosporins - Nitrocefin -1 Cephalosporins - Nitrocefin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500198
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C21H15N4O8S2
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: -2426.39641090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4931 16.1637 -1.9866 20.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.6143 -256.5983 -223.6490 18.3434 -25.0507 0.6041

JOB |

Energies

Energy Value Units
SCF Done: -2426.39641090 Eh
Zero-point correction 0.346824 Eh
Thermal correction to Energy 0.378244 Eh
Thermal correction to Enthalpy 0.379188 Eh
Thermal correction to Gibbs Free Energy 0.276576 Eh
Sum of electronic and zero-point Energies -2426.049587 Eh
Sum of electronic and thermal Energies -2426.018167 Eh
Sum of electronic and thermal Enthalpies -2426.017223 Eh
Sum of electronic and thermal Free Energies -2426.119835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4930 16.1637 -1.9866 20.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.6134 -256.5983 -223.6491 18.3430 -25.0506 0.6040

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