GENERAL INFO

Title: 000215999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7ClN4O3
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: -1326.84500712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6406 2.3345 0.5210 2.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4732 -119.1229 -115.4275 -10.9535 -1.9981 -2.1231

JOB |

Energies

Energy Value Units
SCF Done: -1326.84500381 Eh
Zero-point correction 0.171274 Eh
Thermal correction to Energy 0.187179 Eh
Thermal correction to Enthalpy 0.188123 Eh
Thermal correction to Gibbs Free Energy 0.124935 Eh
Sum of electronic and zero-point Energies -1326.673730 Eh
Sum of electronic and thermal Energies -1326.657825 Eh
Sum of electronic and thermal Enthalpies -1326.656881 Eh
Sum of electronic and thermal Free Energies -1326.720069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6225 2.3643 0.4366 2.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8998 -118.6766 -115.5087 -9.6215 -2.5760 -2.3913

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