GENERAL INFO

Title: 000234010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClN4O
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: -1024.41261846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7779 -2.4203 -1.8631 7.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7477 -87.3361 -81.7457 0.2345 6.2416 -3.4204

JOB |

Energies

Energy Value Units
SCF Done: -1024.41259554 Eh
Zero-point correction 0.142224 Eh
Thermal correction to Energy 0.153419 Eh
Thermal correction to Enthalpy 0.154363 Eh
Thermal correction to Gibbs Free Energy 0.103569 Eh
Sum of electronic and zero-point Energies -1024.270371 Eh
Sum of electronic and thermal Energies -1024.259177 Eh
Sum of electronic and thermal Enthalpies -1024.258232 Eh
Sum of electronic and thermal Free Energies -1024.309026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8863 2.4157 -1.4196 7.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6760 -87.7981 -80.7872 2.2268 -6.2139 2.3760

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