GENERAL INFO

Title: /vacuum/complexes ncsagnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16017
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: -864.327413040 Eh
Zero-point correction 0.084302 Eh
Thermal correction to Energy 0.093903 Eh
Thermal correction to Enthalpy 0.094847 Eh
Thermal correction to Gibbs Free Energy 0.045587 Eh
Sum of electronic and zero-point Energies -864.243111 Eh
Sum of electronic and thermal Energies -864.233510 Eh
Sum of electronic and thermal Enthalpies -864.232566 Eh
Sum of electronic and thermal Free Energies -864.281826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.2467 0.0004 -0.0007 16.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3741 -61.8644 -77.0250 -0.0056 -0.0089 0.0001

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