GENERAL INFO

Title: 000237861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6ClN3O3
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: -1119.40544015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9646 0.6069 -0.0007 3.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4803 -100.1938 -88.8099 10.2340 0.0059 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1119.40537081 Eh
Zero-point correction 0.133633 Eh
Thermal correction to Energy 0.146098 Eh
Thermal correction to Enthalpy 0.147043 Eh
Thermal correction to Gibbs Free Energy 0.093750 Eh
Sum of electronic and zero-point Energies -1119.271738 Eh
Sum of electronic and thermal Energies -1119.259272 Eh
Sum of electronic and thermal Enthalpies -1119.258328 Eh
Sum of electronic and thermal Free Energies -1119.311621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8566 -0.9996 -0.0003 3.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6289 -102.5731 -88.8085 6.4399 -0.0009 -0.0043

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