GENERAL INFO

Title: /AB-DB Monobactams - Aztreonam -2 Monobactams - Aztreonam -2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500006
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C13H15N5O8S2
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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2176.58549700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.9112 -1.5102 8.5527 25.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.1397 -226.5591 -202.4800 -37.0960 -50.6959 17.6940

JOB |

Energies

Energy Value Units
SCF Done: -2176.58549700 Eh
Zero-point correction 0.302589 Eh
Thermal correction to Energy 0.330572 Eh
Thermal correction to Enthalpy 0.331516 Eh
Thermal correction to Gibbs Free Energy 0.241487 Eh
Sum of electronic and zero-point Energies -2176.282908 Eh
Sum of electronic and thermal Energies -2176.254925 Eh
Sum of electronic and thermal Enthalpies -2176.253981 Eh
Sum of electronic and thermal Free Energies -2176.344010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.9112 -1.5102 8.5527 25.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.1398 -226.5591 -202.4800 -37.0960 -50.6959 17.6940

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