GENERAL INFO

Title: /AB-DB Monobactams - Tigemonam -2 Monobactams - Tigemonam -2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499852
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C12H13N5O9S2
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: -2212.43915690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-26.8075 -13.7408 0.4481 30.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.0756 -214.6861 -205.2107 25.6067 -0.1742 25.1257

JOB |

Energies

Energy Value Units
SCF Done: -2212.43915690 Eh
Zero-point correction 0.278286 Eh
Thermal correction to Energy 0.305996 Eh
Thermal correction to Enthalpy 0.306940 Eh
Thermal correction to Gibbs Free Energy 0.215668 Eh
Sum of electronic and zero-point Energies -2212.160870 Eh
Sum of electronic and thermal Energies -2212.133161 Eh
Sum of electronic and thermal Enthalpies -2212.132217 Eh
Sum of electronic and thermal Free Energies -2212.223489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-26.8075 -13.7408 0.4480 30.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.0756 -214.6862 -205.2108 25.6066 -0.1742 25.1257

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