GENERAL INFO

Title: GDS05_freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103147
Program: Gaussian 09 EM64L-G09RevC.01
Author: Dias da Silva, Gabriela
Formula: C16H17N3O5Te
Calculation type: Single point Structure
Method(s): RB3LYP
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
Zero-point correction 0.320105 Eh
Thermal correction to Energy 0.344263 Eh
Thermal correction to Enthalpy 0.345207 Eh
Thermal correction to Gibbs Free Energy 0.260730 Eh
Sum of electronic and zero-point Energies -1168.143021 Eh
Sum of electronic and thermal Energies -1168.118863 Eh
Sum of electronic and thermal Enthalpies -1168.117919 Eh
Sum of electronic and thermal Free Energies -1168.202396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2694 -1.2420 1.8799 5.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5305 -165.3282 -156.5259 -0.3175 -4.7424 -12.1196

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