GENERAL INFO

Title: 000029813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 2 N 3 O 3
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: -1658.36681158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7877 2.4316 0.7335 7.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1397 -127.2532 -112.1296 19.0198 -1.0601 -3.0772

JOB |

Energies

Energy Value Units
SCF Done: -1658.36677545 Eh
Zero-point correction 0.200589 Eh
Thermal correction to Energy 0.218181 Eh
Thermal correction to Enthalpy 0.219125 Eh
Thermal correction to Gibbs Free Energy 0.150279 Eh
Sum of electronic and zero-point Energies -1658.166186 Eh
Sum of electronic and thermal Energies -1658.148595 Eh
Sum of electronic and thermal Enthalpies -1658.147651 Eh
Sum of electronic and thermal Free Energies -1658.216496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9225 -1.8755 1.0410 7.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2422 -123.5163 -110.6570 14.8373 -0.4805 0.6283

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