GENERAL INFO

Title: 000244637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149081
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: -1728.35323430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7792 -5.1467 2.2448 10.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4525 -111.5335 -120.9961 -22.4100 -2.5275 1.8423

JOB |

Energies

Energy Value Units
SCF Done: -1728.35318365 Eh
Zero-point correction 0.168429 Eh
Thermal correction to Energy 0.185721 Eh
Thermal correction to Enthalpy 0.186665 Eh
Thermal correction to Gibbs Free Energy 0.121343 Eh
Sum of electronic and zero-point Energies -1728.184755 Eh
Sum of electronic and thermal Energies -1728.167463 Eh
Sum of electronic and thermal Enthalpies -1728.166518 Eh
Sum of electronic and thermal Free Energies -1728.231841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1440 3.9794 -3.0263 10.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7584 -108.5078 -121.7140 19.5605 -3.6138 1.2370

Report data Creative Commons License
This HTML file Creative Commons License