GENERAL INFO

Title: 000225162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8ClN5O3
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: -1191.98918080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4774 -0.7911 2.1335 5.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9198 -89.0680 -98.0133 13.8343 3.6509 -3.5030

JOB |

Energies

Energy Value Units
SCF Done: -1191.98916613 Eh
Zero-point correction 0.160531 Eh
Thermal correction to Energy 0.175449 Eh
Thermal correction to Enthalpy 0.176394 Eh
Thermal correction to Gibbs Free Energy 0.116558 Eh
Sum of electronic and zero-point Energies -1191.828635 Eh
Sum of electronic and thermal Energies -1191.813717 Eh
Sum of electronic and thermal Enthalpies -1191.812773 Eh
Sum of electronic and thermal Free Energies -1191.872608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6309 1.3029 -1.3303 5.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0100 -86.1723 -97.1917 -12.6061 -3.5122 -1.6707

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