GENERAL INFO

Title: 000265546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3Cl2N3O
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: -1351.21348267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5501 -0.8632 0.2684 5.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7101 -81.8057 -76.2292 7.3394 0.7285 0.0920

JOB |

Energies

Energy Value Units
SCF Done: -1351.21347071 Eh
Zero-point correction 0.081202 Eh
Thermal correction to Energy 0.091276 Eh
Thermal correction to Enthalpy 0.092220 Eh
Thermal correction to Gibbs Free Energy 0.044401 Eh
Sum of electronic and zero-point Energies -1351.132269 Eh
Sum of electronic and thermal Energies -1351.122195 Eh
Sum of electronic and thermal Enthalpies -1351.121251 Eh
Sum of electronic and thermal Free Energies -1351.169069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7657 4.1761 0.0172 5.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9427 -64.9145 -76.2685 -3.8961 0.0316 -0.0443

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