GENERAL INFO

Title: 000250268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7Cl2N3O
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: -1429.70916880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2007 -0.0267 -0.1582 2.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2277 -96.7351 -81.9673 -0.0600 -0.6560 1.3509

JOB |

Energies

Energy Value Units
SCF Done: -1429.70914981 Eh
Zero-point correction 0.135432 Eh
Thermal correction to Energy 0.148698 Eh
Thermal correction to Enthalpy 0.149642 Eh
Thermal correction to Gibbs Free Energy 0.093765 Eh
Sum of electronic and zero-point Energies -1429.573718 Eh
Sum of electronic and thermal Energies -1429.560452 Eh
Sum of electronic and thermal Enthalpies -1429.559507 Eh
Sum of electronic and thermal Free Energies -1429.615385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1969 0.0819 -0.1879 2.2064

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0236 -96.8483 -81.8922 -0.1301 0.9857 0.4500

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