GENERAL INFO

Title: 000039445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 N 3 O 1
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: -1048.83818743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6998 -0.6788 -0.6034 1.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3763 -82.0843 -91.3139 -9.5903 1.6671 -0.4188

JOB |

Energies

Energy Value Units
SCF Done: -1048.83826163 Eh
Zero-point correction 0.204268 Eh
Thermal correction to Energy 0.218193 Eh
Thermal correction to Enthalpy 0.219138 Eh
Thermal correction to Gibbs Free Energy 0.162679 Eh
Sum of electronic and zero-point Energies -1048.633993 Eh
Sum of electronic and thermal Energies -1048.620068 Eh
Sum of electronic and thermal Enthalpies -1048.619124 Eh
Sum of electronic and thermal Free Energies -1048.675582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6504 -0.0813 0.9919 1.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6127 -81.1722 -89.0151 9.5252 2.3467 3.9059

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