GENERAL INFO

Title: 000081265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Cl 1 N 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -701.299127205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4054 2.3171 -0.0012 2.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8314 -39.5023 -41.8786 -5.6638 -0.0009 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -701.299120986 Eh
Zero-point correction 0.048507 Eh
Thermal correction to Energy 0.053208 Eh
Thermal correction to Enthalpy 0.054152 Eh
Thermal correction to Gibbs Free Energy 0.019755 Eh
Sum of electronic and zero-point Energies -701.250614 Eh
Sum of electronic and thermal Energies -701.245913 Eh
Sum of electronic and thermal Enthalpies -701.244969 Eh
Sum of electronic and thermal Free Energies -701.279366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4667 2.3056 0.0012 2.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9454 -39.9336 -41.8786 4.6764 -0.0014 -0.0008

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