GENERAL INFO

Title: /AB-DB Carbapenems - Tebipenem -1 Carbapenems - Tebipenem -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500444
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H20N3O4S2
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: -1883.38517567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4120 -20.5713 -9.2291 24.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5031 -214.1985 -175.0216 -55.4394 -21.1764 -26.0993

JOB |

Energies

Energy Value Units
SCF Done: -1883.38517567 Eh
Zero-point correction 0.352975 Eh
Thermal correction to Energy 0.377956 Eh
Thermal correction to Enthalpy 0.378900 Eh
Thermal correction to Gibbs Free Energy 0.295060 Eh
Sum of electronic and zero-point Energies -1883.032201 Eh
Sum of electronic and thermal Energies -1883.007220 Eh
Sum of electronic and thermal Enthalpies -1883.006276 Eh
Sum of electronic and thermal Free Energies -1883.090116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4120 -20.5713 -9.2291 24.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5032 -214.1986 -175.0216 -55.4394 -21.1764 -26.0993

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