GENERAL INFO

Title: /vacuum/complexes tiofenoagnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 8 N 2 Ag 1 S 1
Calculation type: Single point TS
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: -926.073264997 Eh
Zero-point correction 0.142054 Eh
Thermal correction to Energy 0.153486 Eh
Thermal correction to Enthalpy 0.154430 Eh
Thermal correction to Gibbs Free Energy 0.099221 Eh
Sum of electronic and zero-point Energies -925.931211 Eh
Sum of electronic and thermal Energies -925.919779 Eh
Sum of electronic and thermal Enthalpies -925.918835 Eh
Sum of electronic and thermal Free Energies -925.974044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8258 1.4369 0.0004 4.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5968 -66.9643 -77.8880 -4.3209 0.0003 -0.0024

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