GENERAL INFO

Title: 000110134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1047.94157123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5748 0.8281 0.5846 3.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3012 -56.7828 -87.2111 6.8333 1.9779 -0.7828

JOB |

Energies

Energy Value Units
SCF Done: -1047.94149825 Eh
Zero-point correction 0.191027 Eh
Thermal correction to Energy 0.205680 Eh
Thermal correction to Enthalpy 0.206624 Eh
Thermal correction to Gibbs Free Energy 0.148561 Eh
Sum of electronic and zero-point Energies -1047.750472 Eh
Sum of electronic and thermal Energies -1047.735819 Eh
Sum of electronic and thermal Enthalpies -1047.734875 Eh
Sum of electronic and thermal Free Energies -1047.792938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7524 1.2564 -0.0109 3.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9491 -54.4181 -87.5415 6.0697 0.3823 0.0154

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