GENERAL INFO

Title: 000035648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 2 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: -1316.50147960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0029 0.4005 0.0004 3.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4459 -84.3834 -76.3232 -1.0455 0.0003 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1316.50145879 Eh
Zero-point correction 0.126013 Eh
Thermal correction to Energy 0.137093 Eh
Thermal correction to Enthalpy 0.138037 Eh
Thermal correction to Gibbs Free Energy 0.087613 Eh
Sum of electronic and zero-point Energies -1316.375446 Eh
Sum of electronic and thermal Energies -1316.364366 Eh
Sum of electronic and thermal Enthalpies -1316.363422 Eh
Sum of electronic and thermal Free Energies -1316.413845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9184 -0.8126 0.0000 3.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1532 -83.8068 -76.3230 2.3705 -0.0004 0.0015

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