GENERAL INFO

Title: 000180654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 2 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: -1582.13497216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5740 -0.0029 1.2351 1.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1263 -107.9544 -100.5496 -1.3212 -3.7731 1.4037

JOB |

Energies

Energy Value Units
SCF Done: -1582.13500171 Eh
Zero-point correction 0.174604 Eh
Thermal correction to Energy 0.190649 Eh
Thermal correction to Enthalpy 0.191593 Eh
Thermal correction to Gibbs Free Energy 0.127503 Eh
Sum of electronic and zero-point Energies -1581.960398 Eh
Sum of electronic and thermal Energies -1581.944353 Eh
Sum of electronic and thermal Enthalpies -1581.943409 Eh
Sum of electronic and thermal Free Energies -1582.007498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6085 -0.0059 1.2186 1.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1409 -108.1380 -99.9214 0.1470 3.8873 -1.0458

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