GENERAL INFO

Title: /vacuum/complexes scnagnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 N 3 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: -864.322864508 Eh
Zero-point correction 0.083575 Eh
Thermal correction to Energy 0.093496 Eh
Thermal correction to Enthalpy 0.094440 Eh
Thermal correction to Gibbs Free Energy 0.043583 Eh
Sum of electronic and zero-point Energies -864.239290 Eh
Sum of electronic and thermal Energies -864.229368 Eh
Sum of electronic and thermal Enthalpies -864.228424 Eh
Sum of electronic and thermal Free Energies -864.279282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1613 -2.0146 -0.0012 14.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0757 -70.4999 -77.1827 -11.0653 0.0057 0.0014

Report data Creative Commons License
This HTML file Creative Commons License