GENERAL INFO

Title: /vacuum/complexes shagnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 5 N 2 Ag 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -772.071438587 Eh
Zero-point correction 0.082351 Eh
Thermal correction to Energy 0.090809 Eh
Thermal correction to Enthalpy 0.091753 Eh
Thermal correction to Gibbs Free Energy 0.046317 Eh
Sum of electronic and zero-point Energies -771.989087 Eh
Sum of electronic and thermal Energies -771.980630 Eh
Sum of electronic and thermal Enthalpies -771.979686 Eh
Sum of electronic and thermal Free Energies -772.025122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5709 -0.0037 0.8074 11.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5739 -54.3462 -65.2042 -0.0146 3.5161 -0.0117

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