GENERAL INFO

Title: 000175789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -1583.12429227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6989 -3.5837 1.9971 4.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8986 -113.9403 -114.9345 2.8607 -15.0719 3.8849

JOB |

Energies

Energy Value Units
SCF Done: -1583.12433100 Eh
Zero-point correction 0.183141 Eh
Thermal correction to Energy 0.198968 Eh
Thermal correction to Enthalpy 0.199912 Eh
Thermal correction to Gibbs Free Energy 0.137483 Eh
Sum of electronic and zero-point Energies -1582.941190 Eh
Sum of electronic and thermal Energies -1582.925363 Eh
Sum of electronic and thermal Enthalpies -1582.924419 Eh
Sum of electronic and thermal Free Energies -1582.986848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9000 3.7168 1.6415 4.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0790 -112.3234 -114.4253 4.3421 14.7955 -4.3500

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