GENERAL INFO

Title: /vacuum/complexes shcuch3_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 4 Cu 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -636.158033416 Eh
Zero-point correction 0.042522 Eh
Thermal correction to Energy 0.048699 Eh
Thermal correction to Enthalpy 0.049643 Eh
Thermal correction to Gibbs Free Energy 0.012409 Eh
Sum of electronic and zero-point Energies -636.115512 Eh
Sum of electronic and thermal Energies -636.109334 Eh
Sum of electronic and thermal Enthalpies -636.108390 Eh
Sum of electronic and thermal Free Energies -636.145624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0649 0.7722 -0.0026 1.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6837 -38.4294 -42.4786 2.4678 0.0040 0.0005

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