GENERAL INFO

Title: /AB-DB Penicillins - Metampicillin -1 Penicillins - Metampicillin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500681
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H18N3O4S
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: -1522.14325068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.6349 8.2729 -6.7625 24.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.4076 -166.6189 -152.9384 -14.9613 7.2660 9.6304

JOB |

Energies

Energy Value Units
SCF Done: -1522.14325068 Eh
Zero-point correction 0.333900 Eh
Thermal correction to Energy 0.357479 Eh
Thermal correction to Enthalpy 0.358423 Eh
Thermal correction to Gibbs Free Energy 0.276981 Eh
Sum of electronic and zero-point Energies -1521.809350 Eh
Sum of electronic and thermal Energies -1521.785772 Eh
Sum of electronic and thermal Enthalpies -1521.784828 Eh
Sum of electronic and thermal Free Energies -1521.866269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.6349 8.2729 -6.7624 24.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.4075 -166.6189 -152.9384 -14.9613 7.2660 9.6304

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