GENERAL INFO

Title: 000013615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 2 N 4
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: -1254.05344118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -4.8304 -0.0001 4.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7528 -54.7324 -64.9069 -0.0025 -0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1254.05344118 Eh
Zero-point correction 0.060594 Eh
Thermal correction to Energy 0.068362 Eh
Thermal correction to Enthalpy 0.069306 Eh
Thermal correction to Gibbs Free Energy 0.027035 Eh
Sum of electronic and zero-point Energies -1253.992847 Eh
Sum of electronic and thermal Energies -1253.985079 Eh
Sum of electronic and thermal Enthalpies -1253.984135 Eh
Sum of electronic and thermal Free Energies -1254.026406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.8304 0.0001 4.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7528 -51.9020 -64.9069 -0.0001 0.0004 0.0002

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