GENERAL INFO

Title: /AB-DB Anti-tuberculosis - Cycloserine 0 Anti-tuberculosis - Cycloserine 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500656
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C3H6N2O2
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -377.815456358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4136 -12.1140 -0.4549 13.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3562 -36.4288 -37.2643 -9.7694 -1.3004 1.4467

JOB |

Energies

Energy Value Units
SCF Done: -377.815456358 Eh
Zero-point correction 0.104228 Eh
Thermal correction to Energy 0.110312 Eh
Thermal correction to Enthalpy 0.111256 Eh
Thermal correction to Gibbs Free Energy 0.074400 Eh
Sum of electronic and zero-point Energies -377.711228 Eh
Sum of electronic and thermal Energies -377.705144 Eh
Sum of electronic and thermal Enthalpies -377.704200 Eh
Sum of electronic and thermal Free Energies -377.741057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4136 -12.1140 -0.4549 13.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3562 -36.4288 -37.2643 -9.7694 -1.3004 1.4467

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