GENERAL INFO

Title: /vacuum/complexes ncsrush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 4 N 1 Ru 1 S 5
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: -2181.36216815 Eh
Zero-point correction 0.049694 Eh
Thermal correction to Energy 0.063058 Eh
Thermal correction to Enthalpy 0.064002 Eh
Thermal correction to Gibbs Free Energy 0.006740 Eh
Sum of electronic and zero-point Energies -2181.312474 Eh
Sum of electronic and thermal Energies -2181.299110 Eh
Sum of electronic and thermal Enthalpies -2181.298166 Eh
Sum of electronic and thermal Free Energies -2181.355428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6180 -0.7758 0.1220 1.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8336 -108.8012 -111.7687 -3.2539 0.1300 -0.0646

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