GENERAL INFO

Title: 000260488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClN4O2
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: -1137.62426411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1172 -0.6925 -0.0032 6.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1836 -102.1460 -91.2367 8.8714 -0.0148 0.0102

JOB |

Energies

Energy Value Units
SCF Done: -1137.62432830 Eh
Zero-point correction 0.150562 Eh
Thermal correction to Energy 0.163879 Eh
Thermal correction to Enthalpy 0.164823 Eh
Thermal correction to Gibbs Free Energy 0.108364 Eh
Sum of electronic and zero-point Energies -1137.473766 Eh
Sum of electronic and thermal Energies -1137.460449 Eh
Sum of electronic and thermal Enthalpies -1137.459505 Eh
Sum of electronic and thermal Free Energies -1137.515964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0543 -1.1156 -0.0008 6.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4167 -101.0989 -91.2372 9.5482 -0.0164 0.0006

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