GENERAL INFO

Title: 000124397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90822
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: -1007.43638492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6044 -0.8136 0.2695 6.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4696 -73.7565 -76.8045 2.0090 1.5272 2.9169

JOB |

Energies

Energy Value Units
SCF Done: -1007.43638999 Eh
Zero-point correction 0.146519 Eh
Thermal correction to Energy 0.158314 Eh
Thermal correction to Enthalpy 0.159258 Eh
Thermal correction to Gibbs Free Energy 0.107348 Eh
Sum of electronic and zero-point Energies -1007.289871 Eh
Sum of electronic and thermal Energies -1007.278076 Eh
Sum of electronic and thermal Enthalpies -1007.277132 Eh
Sum of electronic and thermal Free Energies -1007.329042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3368 -1.8402 -0.9000 6.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0306 -73.6011 -77.4148 -0.3938 1.7778 -3.1661

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