GENERAL INFO

Title: 000086934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 3 O 2
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: -1122.81678338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3493 -0.5906 -0.0122 2.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2515 -89.3396 -98.1788 -16.9308 -0.2033 0.0339

JOB |

Energies

Energy Value Units
SCF Done: -1122.81677892 Eh
Zero-point correction 0.184994 Eh
Thermal correction to Energy 0.199896 Eh
Thermal correction to Enthalpy 0.200840 Eh
Thermal correction to Gibbs Free Energy 0.140954 Eh
Sum of electronic and zero-point Energies -1122.631785 Eh
Sum of electronic and thermal Energies -1122.616883 Eh
Sum of electronic and thermal Enthalpies -1122.615939 Eh
Sum of electronic and thermal Free Energies -1122.675825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3548 0.5684 0.0029 2.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0750 -88.9798 -98.1781 16.5237 -0.0426 0.0378

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