GENERAL INFO

Title: /vacuum/complexes scnconh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 15 Co 1 N 6 S 1
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -919.258314061 Eh
Zero-point correction 0.212373 Eh
Thermal correction to Energy 0.228411 Eh
Thermal correction to Enthalpy 0.229355 Eh
Thermal correction to Gibbs Free Energy 0.170273 Eh
Sum of electronic and zero-point Energies -919.045941 Eh
Sum of electronic and thermal Energies -919.029903 Eh
Sum of electronic and thermal Enthalpies -919.028959 Eh
Sum of electronic and thermal Free Energies -919.088041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9833 1.6617 0.1258 12.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8129 -40.9580 -36.0815 1.2032 -0.2291 -0.1907

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