GENERAL INFO

Title: 000247695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Cl2N5O2
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: -1728.39874778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1026 -2.6757 -0.2068 8.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3747 -142.7831 -125.1913 -12.9327 -3.7431 -2.8748

JOB |

Energies

Energy Value Units
SCF Done: -1728.39874181 Eh
Zero-point correction 0.170247 Eh
Thermal correction to Energy 0.186712 Eh
Thermal correction to Enthalpy 0.187657 Eh
Thermal correction to Gibbs Free Energy 0.124811 Eh
Sum of electronic and zero-point Energies -1728.228495 Eh
Sum of electronic and thermal Energies -1728.212029 Eh
Sum of electronic and thermal Enthalpies -1728.211085 Eh
Sum of electronic and thermal Free Energies -1728.273931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2357 -2.2426 -0.0187 8.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6715 -141.0206 -124.7909 13.8371 -0.1241 -0.0890

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