GENERAL INFO

Title: /vacuum/ligands scnb3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 N 1 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: -1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -491.113869344 Eh
Zero-point correction 0.007598 Eh
Thermal correction to Energy 0.010792 Eh
Thermal correction to Enthalpy 0.011736 Eh
Thermal correction to Gibbs Free Energy -0.015215 Eh
Sum of electronic and zero-point Energies -491.106271 Eh
Sum of electronic and thermal Energies -491.103078 Eh
Sum of electronic and thermal Enthalpies -491.102134 Eh
Sum of electronic and thermal Free Energies -491.129084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2050 -1.6121 0.0000 1.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3385 -41.6233 -29.1903 -1.4288 0.0000 0.0000

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