GENERAL INFO

Title: 000143397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -779.810922012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2469 2.3207 -0.0006 2.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8044 -57.8078 -53.7874 -4.6356 -0.0014 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -779.810897091 Eh
Zero-point correction 0.102291 Eh
Thermal correction to Energy 0.109044 Eh
Thermal correction to Enthalpy 0.109988 Eh
Thermal correction to Gibbs Free Energy 0.070604 Eh
Sum of electronic and zero-point Energies -779.708606 Eh
Sum of electronic and thermal Energies -779.701854 Eh
Sum of electronic and thermal Enthalpies -779.700909 Eh
Sum of electronic and thermal Free Energies -779.740293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8241 2.5024 0.0006 2.6346

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3045 -55.2923 -53.7871 5.6730 -0.0019 -0.0005

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