GENERAL INFO

Title: 000063285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -1505.85487703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6188 -0.8414 0.5306 2.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1928 -111.5459 -97.9404 6.1356 -1.6467 0.5216

JOB |

Energies

Energy Value Units
SCF Done: -1505.85486074 Eh
Zero-point correction 0.150892 Eh
Thermal correction to Energy 0.164160 Eh
Thermal correction to Enthalpy 0.165104 Eh
Thermal correction to Gibbs Free Energy 0.110145 Eh
Sum of electronic and zero-point Energies -1505.703969 Eh
Sum of electronic and thermal Energies -1505.690700 Eh
Sum of electronic and thermal Enthalpies -1505.689756 Eh
Sum of electronic and thermal Free Energies -1505.744716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5925 0.8433 0.6453 2.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7685 -111.2175 -98.0279 6.5722 2.4137 -1.3985

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