GENERAL INFO

Title: 000291146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClN4O2
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: -1138.69236674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9983 1.6965 -0.8866 10.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0857 -93.2204 -93.8428 6.7174 -2.0925 -0.3665

JOB |

Energies

Energy Value Units
SCF Done: -1138.69233848 Eh
Zero-point correction 0.170402 Eh
Thermal correction to Energy 0.185244 Eh
Thermal correction to Enthalpy 0.186188 Eh
Thermal correction to Gibbs Free Energy 0.126204 Eh
Sum of electronic and zero-point Energies -1138.521937 Eh
Sum of electronic and thermal Energies -1138.507095 Eh
Sum of electronic and thermal Enthalpies -1138.506151 Eh
Sum of electronic and thermal Free Energies -1138.566134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0493 -1.6253 0.0062 10.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6771 -92.6012 -93.9867 -9.3583 0.0053 0.0248

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