GENERAL INFO

Title: 000264287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6ClN5O2
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: -1153.51957810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2237 1.1815 2.8578 3.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4876 -98.1261 -93.6148 -1.4190 -2.9397 -1.2288

JOB |

Energies

Energy Value Units
SCF Done: -1153.51955585 Eh
Zero-point correction 0.135977 Eh
Thermal correction to Energy 0.150121 Eh
Thermal correction to Enthalpy 0.151065 Eh
Thermal correction to Gibbs Free Energy 0.093639 Eh
Sum of electronic and zero-point Energies -1153.383579 Eh
Sum of electronic and thermal Energies -1153.369435 Eh
Sum of electronic and thermal Enthalpies -1153.368491 Eh
Sum of electronic and thermal Free Energies -1153.425917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2552 2.8682 1.1220 3.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2030 -95.4586 -96.4556 -2.7433 -6.2831 1.9553

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