GENERAL INFO

Title: /AB-DB Monobactams - Gloximonam 0 Monobactams - Gloximonam 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500200
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C18H25N5O8S
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: -1974.66450850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1646 3.3266 0.8608 4.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2686 -180.9970 -191.7947 21.2860 -13.4841 7.6995

JOB |

Energies

Energy Value Units
SCF Done: -1974.66450850 Eh
Zero-point correction 0.442799 Eh
Thermal correction to Energy 0.477912 Eh
Thermal correction to Enthalpy 0.478856 Eh
Thermal correction to Gibbs Free Energy 0.367917 Eh
Sum of electronic and zero-point Energies -1974.221709 Eh
Sum of electronic and thermal Energies -1974.186597 Eh
Sum of electronic and thermal Enthalpies -1974.185652 Eh
Sum of electronic and thermal Free Energies -1974.296591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1646 3.3266 0.8608 4.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2685 -180.9970 -191.7947 21.2860 -13.4841 7.6995

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