GENERAL INFO

Title: 000019606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Cl 1 N 5 O 2
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: -1228.36676992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5851 -1.5057 0.5623 1.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3197 -104.8838 -111.5554 -7.2826 1.6409 -4.8871

JOB |

Energies

Energy Value Units
SCF Done: -1228.36677346 Eh
Zero-point correction 0.122019 Eh
Thermal correction to Energy 0.137585 Eh
Thermal correction to Enthalpy 0.138529 Eh
Thermal correction to Gibbs Free Energy 0.074939 Eh
Sum of electronic and zero-point Energies -1228.244754 Eh
Sum of electronic and thermal Energies -1228.229188 Eh
Sum of electronic and thermal Enthalpies -1228.228244 Eh
Sum of electronic and thermal Free Energies -1228.291834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6656 1.5386 -0.3399 1.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2172 -102.5993 -113.7402 -5.5981 1.3496 -1.6933

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