GENERAL INFO

Title: /AB-DB Carbapenems - Biapenem 0 Carbapenems - Biapenem 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500442
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C15H18N4O4S
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: -1500.48534509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0939 -19.4692 2.5171 22.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9266 -166.0311 -139.6278 -3.7581 -3.7545 3.1766

JOB |

Energies

Energy Value Units
SCF Done: -1500.48534509 Eh
Zero-point correction 0.330957 Eh
Thermal correction to Energy 0.353425 Eh
Thermal correction to Enthalpy 0.354369 Eh
Thermal correction to Gibbs Free Energy 0.276834 Eh
Sum of electronic and zero-point Energies -1500.154388 Eh
Sum of electronic and thermal Energies -1500.131920 Eh
Sum of electronic and thermal Enthalpies -1500.130976 Eh
Sum of electronic and thermal Free Energies -1500.208511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0939 -19.4692 2.5171 22.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9266 -166.0310 -139.6278 -3.7582 -3.7545 3.1766

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