GENERAL INFO

Title: /AB-DB Monobactams - Nacubactam -1 Monobactams - Nacubactam -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500506
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C9H15N4O7S
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1495.74693463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-48.9175 -0.4867 0.3722 48.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
6.9106 -147.0156 -132.5492 50.8253 0.6315 2.8163

JOB |

Energies

Energy Value Units
SCF Done: -1495.74693463 Eh
Zero-point correction 0.277788 Eh
Thermal correction to Energy 0.297907 Eh
Thermal correction to Enthalpy 0.298851 Eh
Thermal correction to Gibbs Free Energy 0.225799 Eh
Sum of electronic and zero-point Energies -1495.469147 Eh
Sum of electronic and thermal Energies -1495.449028 Eh
Sum of electronic and thermal Enthalpies -1495.448083 Eh
Sum of electronic and thermal Free Energies -1495.521136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-48.9175 -0.4867 0.3722 48.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
6.9105 -147.0156 -132.5493 50.8253 0.6316 2.8163

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