GENERAL INFO

Title: 000103819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1505.98018038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9751 4.5578 -2.5577 5.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3115 -105.6728 -95.6707 4.7094 -1.5633 -2.4127

JOB |

Energies

Energy Value Units
SCF Done: -1505.98015139 Eh
Zero-point correction 0.164004 Eh
Thermal correction to Energy 0.178193 Eh
Thermal correction to Enthalpy 0.179137 Eh
Thermal correction to Gibbs Free Energy 0.120702 Eh
Sum of electronic and zero-point Energies -1505.816148 Eh
Sum of electronic and thermal Energies -1505.801959 Eh
Sum of electronic and thermal Enthalpies -1505.801015 Eh
Sum of electronic and thermal Free Energies -1505.859449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1028 4.9827 -1.8508 5.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9713 -102.5080 -96.3976 0.2904 1.2016 -4.2530

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