GENERAL INFO

Title: /AB-DB Monobactams - Carumonam -2 Monobactams - Carumonam -2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500654
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C12H12N6O10S2
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

JOB |

Energies

Energy Value Units
SCF Done: -2341.86811127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3924 -24.0320 5.2908 25.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.6606 -232.2063 -235.0979 4.0329 -51.0722 16.9462

JOB |

Energies

Energy Value Units
SCF Done: -2341.86811127 Eh
Zero-point correction 0.278638 Eh
Thermal correction to Energy 0.308743 Eh
Thermal correction to Enthalpy 0.309687 Eh
Thermal correction to Gibbs Free Energy 0.208462 Eh
Sum of electronic and zero-point Energies -2341.589473 Eh
Sum of electronic and thermal Energies -2341.559368 Eh
Sum of electronic and thermal Enthalpies -2341.558424 Eh
Sum of electronic and thermal Free Energies -2341.659649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3924 -24.0320 5.2908 25.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.6606 -232.2062 -235.0979 4.0330 -51.0722 16.9462

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