GENERAL INFO

Title: /vacuum/complexes h2sconh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 17 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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -827.092825154 Eh
Zero-point correction 0.221431 Eh
Thermal correction to Energy 0.236231 Eh
Thermal correction to Enthalpy 0.237176 Eh
Thermal correction to Gibbs Free Energy 0.181375 Eh
Sum of electronic and zero-point Energies -826.871394 Eh
Sum of electronic and thermal Energies -826.856594 Eh
Sum of electronic and thermal Enthalpies -826.855650 Eh
Sum of electronic and thermal Free Energies -826.911450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1851 -0.5567 -0.9931 3.3825

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.5412 -16.5570 -17.8453 -1.8681 -3.2632 -0.7673

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