GENERAL INFO

Title: 000035567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1007.40903187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5419 -0.0008 -0.9555 5.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5264 -81.8048 -74.9261 -0.0047 7.4358 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1007.40903454 Eh
Zero-point correction 0.144411 Eh
Thermal correction to Energy 0.156694 Eh
Thermal correction to Enthalpy 0.157638 Eh
Thermal correction to Gibbs Free Energy 0.104409 Eh
Sum of electronic and zero-point Energies -1007.264624 Eh
Sum of electronic and thermal Energies -1007.252341 Eh
Sum of electronic and thermal Enthalpies -1007.251397 Eh
Sum of electronic and thermal Free Energies -1007.304626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5924 0.0000 -0.5949 5.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4974 -81.8052 -73.8258 -0.0021 -7.2630 0.0007

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