GENERAL INFO

Title: 000124241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 N 5 O 3
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: -1228.76973929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2417 1.3184 -0.1448 1.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8277 -111.3909 -94.5769 -0.4390 1.1910 1.5368

JOB |

Energies

Energy Value Units
SCF Done: -1228.76974200 Eh
Zero-point correction 0.142157 Eh
Thermal correction to Energy 0.156361 Eh
Thermal correction to Enthalpy 0.157305 Eh
Thermal correction to Gibbs Free Energy 0.098274 Eh
Sum of electronic and zero-point Energies -1228.627585 Eh
Sum of electronic and thermal Energies -1228.613381 Eh
Sum of electronic and thermal Enthalpies -1228.612437 Eh
Sum of electronic and thermal Free Energies -1228.671468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2132 1.3264 0.1112 1.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0490 -111.3276 -94.4853 0.9715 1.0040 -1.2182

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