GENERAL INFO

Title: /vacuum/complexes shconh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 16 Co 1 N 5 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: -827.025507313 Eh
Zero-point correction 0.211188 Eh
Thermal correction to Energy 0.225795 Eh
Thermal correction to Enthalpy 0.226740 Eh
Thermal correction to Gibbs Free Energy 0.171042 Eh
Sum of electronic and zero-point Energies -826.814319 Eh
Sum of electronic and thermal Energies -826.799712 Eh
Sum of electronic and thermal Enthalpies -826.798768 Eh
Sum of electronic and thermal Free Energies -826.854465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1736 0.5312 0.3147 7.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1435 -24.9044 -28.1931 1.5190 0.9275 0.9563

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