GENERAL INFO

Title: 000002578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -1429.91879762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1102 1.2977 0.6533 3.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1686 -95.0495 -84.1096 8.0129 2.8301 -5.8935

JOB |

Energies

Energy Value Units
SCF Done: -1429.91879521 Eh
Zero-point correction 0.152608 Eh
Thermal correction to Energy 0.166210 Eh
Thermal correction to Enthalpy 0.167154 Eh
Thermal correction to Gibbs Free Energy 0.108019 Eh
Sum of electronic and zero-point Energies -1429.766187 Eh
Sum of electronic and thermal Energies -1429.752585 Eh
Sum of electronic and thermal Enthalpies -1429.751641 Eh
Sum of electronic and thermal Free Energies -1429.810777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8602 -1.8851 -0.2236 3.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8736 -94.6703 -81.7304 -9.0271 -1.1572 -1.6889

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