GENERAL INFO

Title: /140 140_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477039
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C2H8BS
Calculation type: Single point Structure
Method(s): UwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -504.022664984 Eh

Energy Value Units
HF -504.022665 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1521 0.0004 -0.0537 4.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2659 -32.2296 -36.5324 -0.0007 1.4301 0.0002

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