GENERAL INFO

Title: 000015894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -1468.92702245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0984 0.0007 2.8125 3.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9432 -101.3456 -89.3894 -0.0057 3.7693 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -1468.92702340 Eh
Zero-point correction 0.164418 Eh
Thermal correction to Energy 0.178816 Eh
Thermal correction to Enthalpy 0.179760 Eh
Thermal correction to Gibbs Free Energy 0.119326 Eh
Sum of electronic and zero-point Energies -1468.762605 Eh
Sum of electronic and thermal Energies -1468.748207 Eh
Sum of electronic and thermal Enthalpies -1468.747263 Eh
Sum of electronic and thermal Free Energies -1468.807698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1356 0.0003 2.7978 3.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8386 -101.3457 -89.1539 -0.0022 -3.4309 -0.0006

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