GENERAL INFO

Title: 000038243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1083.45253708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5014 -0.3342 0.0027 7.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4602 -81.7177 -89.5589 -9.9199 0.0012 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1083.45255222 Eh
Zero-point correction 0.155563 Eh
Thermal correction to Energy 0.168763 Eh
Thermal correction to Enthalpy 0.169707 Eh
Thermal correction to Gibbs Free Energy 0.114200 Eh
Sum of electronic and zero-point Energies -1083.296989 Eh
Sum of electronic and thermal Energies -1083.283789 Eh
Sum of electronic and thermal Enthalpies -1083.282845 Eh
Sum of electronic and thermal Free Energies -1083.338353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5078 0.1001 -0.0031 7.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5736 -80.6431 -89.5586 8.9707 0.0052 0.0042

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