GENERAL INFO

Title: /vacuum/complexes bpinrush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 8 B 1 O 2 Ru 1 S 4
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1944.28621796 Eh
Zero-point correction 0.108031 Eh
Thermal correction to Energy 0.122111 Eh
Thermal correction to Enthalpy 0.123055 Eh
Thermal correction to Gibbs Free Energy 0.065908 Eh
Sum of electronic and zero-point Energies -1944.178187 Eh
Sum of electronic and thermal Energies -1944.164107 Eh
Sum of electronic and thermal Enthalpies -1944.163163 Eh
Sum of electronic and thermal Free Energies -1944.220310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9816 0.7277 -0.0967 6.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7304 -121.6748 -118.2970 -4.0638 0.3399 -0.6609

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