GENERAL INFO

Title: /AB-DB Carbapenems - Meropenem 0 Carbapenems - Meropenem 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500544
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H25N3O5S
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: -1601.44556540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.5050 26.3153 -6.3590 38.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2506 -205.1704 -159.9271 -18.1855 10.0060 12.7758

JOB |

Energies

Energy Value Units
SCF Done: -1601.44556540 Eh
Zero-point correction 0.422240 Eh
Thermal correction to Energy 0.449596 Eh
Thermal correction to Enthalpy 0.450540 Eh
Thermal correction to Gibbs Free Energy 0.361893 Eh
Sum of electronic and zero-point Energies -1601.023326 Eh
Sum of electronic and thermal Energies -1600.995970 Eh
Sum of electronic and thermal Enthalpies -1600.995026 Eh
Sum of electronic and thermal Free Energies -1601.083672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.5050 26.3153 -6.3590 38.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2507 -205.1704 -159.9271 -18.1855 10.0060 12.7758

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