GENERAL INFO

Title: 000114542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Cl 1 N 3 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: -1082.47348566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0529 -2.6304 -1.4221 5.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1756 -82.8749 -76.4919 -10.0290 9.4452 -1.7506

JOB |

Energies

Energy Value Units
SCF Done: -1082.47350611 Eh
Zero-point correction 0.149115 Eh
Thermal correction to Energy 0.161716 Eh
Thermal correction to Enthalpy 0.162660 Eh
Thermal correction to Gibbs Free Energy 0.107970 Eh
Sum of electronic and zero-point Energies -1082.324391 Eh
Sum of electronic and thermal Energies -1082.311790 Eh
Sum of electronic and thermal Enthalpies -1082.310846 Eh
Sum of electronic and thermal Free Energies -1082.365536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8149 2.9229 1.5072 5.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9931 -83.6581 -74.9069 11.3221 -8.0760 -1.1672

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