GENERAL INFO

Title: 000043880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 2 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: -1467.76798560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4305 4.2943 -0.0007 5.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4460 -94.1750 -98.5264 -18.9056 0.0045 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -1467.76799153 Eh
Zero-point correction 0.142563 Eh
Thermal correction to Energy 0.156270 Eh
Thermal correction to Enthalpy 0.157214 Eh
Thermal correction to Gibbs Free Energy 0.100278 Eh
Sum of electronic and zero-point Energies -1467.625428 Eh
Sum of electronic and thermal Energies -1467.611721 Eh
Sum of electronic and thermal Enthalpies -1467.610777 Eh
Sum of electronic and thermal Free Energies -1467.667714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5766 4.1731 0.0004 5.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2777 -96.8194 -98.5266 -19.3833 -0.0012 -0.0002

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