GENERAL INFO

Title: /AB-DB Cephalosporins - Cefadroxil 0 Cephalosporins - Cefadroxil 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500644
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H17N3O5S
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1558.52780864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
40.0707 -3.6644 1.0991 40.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.8786 -120.7095 -140.3107 -56.9250 -19.9199 17.6584

JOB |

Energies

Energy Value Units
SCF Done: -1558.52780864 Eh
Zero-point correction 0.325994 Eh
Thermal correction to Energy 0.349545 Eh
Thermal correction to Enthalpy 0.350490 Eh
Thermal correction to Gibbs Free Energy 0.270166 Eh
Sum of electronic and zero-point Energies -1558.201815 Eh
Sum of electronic and thermal Energies -1558.178263 Eh
Sum of electronic and thermal Enthalpies -1558.177319 Eh
Sum of electronic and thermal Free Energies -1558.257643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
40.0707 -3.6644 1.0990 40.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.8786 -120.7095 -140.3106 -56.9249 -19.9199 17.6585

Report data Creative Commons License
This HTML file Creative Commons License