GENERAL INFO

Title: /AB-DB Monobactams - Bal30072 -1 Monobactams - Bal30072 -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500050
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H17N6O10S2
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: -2497.05559859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3614 25.5618 -2.5411 29.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2169 -404.7384 -208.8359 2.9985 3.0489 -2.4917

JOB |

Energies

Energy Value Units
SCF Done: -2497.05559859 Eh
Zero-point correction 0.358496 Eh
Thermal correction to Energy 0.391260 Eh
Thermal correction to Enthalpy 0.392204 Eh
Thermal correction to Gibbs Free Energy 0.290213 Eh
Sum of electronic and zero-point Energies -2496.697103 Eh
Sum of electronic and thermal Energies -2496.664339 Eh
Sum of electronic and thermal Enthalpies -2496.663395 Eh
Sum of electronic and thermal Free Energies -2496.765385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3615 25.5617 -2.5411 29.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2171 -404.7384 -208.8360 2.9985 3.0489 -2.4916

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