GENERAL INFO

Title: MOMELA_carbamate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413686
Program: Gaussian 16 ES64L-G16RevB.01
Author: Mao, Yu
Formula: C5H10NO3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -477.360756742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9487 7.4478 0.2328 14.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7845 -66.6690 -59.7688 12.0883 -10.9783 -0.9713

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