GENERAL INFO

Title: 000100486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -1046.42945440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1767 2.9452 -0.2854 3.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4865 -88.2846 -90.5221 11.0753 2.3436 3.7565

JOB |

Energies

Energy Value Units
SCF Done: -1046.42942731 Eh
Zero-point correction 0.159600 Eh
Thermal correction to Energy 0.171808 Eh
Thermal correction to Enthalpy 0.172752 Eh
Thermal correction to Gibbs Free Energy 0.120151 Eh
Sum of electronic and zero-point Energies -1046.269828 Eh
Sum of electronic and thermal Energies -1046.257619 Eh
Sum of electronic and thermal Enthalpies -1046.256675 Eh
Sum of electronic and thermal Free Energies -1046.309276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4256 2.7494 0.2304 3.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7006 -85.5354 -90.8524 -10.5130 1.3939 -3.4372

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