GENERAL INFO

Title: 000149667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 2 N 5 O 1
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: -1615.24111933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6351 -0.8859 0.0015 4.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0384 -111.1684 -98.4253 4.9276 -0.0024 -0.0121

JOB |

Energies

Energy Value Units
SCF Done: -1615.24115012 Eh
Zero-point correction 0.160529 Eh
Thermal correction to Energy 0.174989 Eh
Thermal correction to Enthalpy 0.175933 Eh
Thermal correction to Gibbs Free Energy 0.118763 Eh
Sum of electronic and zero-point Energies -1615.080621 Eh
Sum of electronic and thermal Energies -1615.066161 Eh
Sum of electronic and thermal Enthalpies -1615.065217 Eh
Sum of electronic and thermal Free Energies -1615.122387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7067 0.3377 -0.0003 4.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1436 -109.8787 -98.4248 6.2649 -0.0078 0.0306

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