GENERAL INFO

Title: 000090180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1046.59287993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0847 -0.3107 0.3234 7.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2993 -96.6743 -80.9786 -8.3556 -0.6857 0.9831

JOB |

Energies

Energy Value Units
SCF Done: -1046.59282613 Eh
Zero-point correction 0.173345 Eh
Thermal correction to Energy 0.186465 Eh
Thermal correction to Enthalpy 0.187409 Eh
Thermal correction to Gibbs Free Energy 0.131773 Eh
Sum of electronic and zero-point Energies -1046.419481 Eh
Sum of electronic and thermal Energies -1046.406362 Eh
Sum of electronic and thermal Enthalpies -1046.405417 Eh
Sum of electronic and thermal Free Energies -1046.461054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5993 6.5869 -0.5061 7.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9948 -84.5779 -81.0304 -5.8582 -0.2334 1.1303

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