GENERAL INFO

Title: 000215896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN4O2
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: -1330.34336067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7090 2.5481 0.0001 3.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9743 -126.0459 -112.7174 -1.4772 -0.0068 0.0239

JOB |

Energies

Energy Value Units
SCF Done: -1330.34333944 Eh
Zero-point correction 0.225178 Eh
Thermal correction to Energy 0.242036 Eh
Thermal correction to Enthalpy 0.242980 Eh
Thermal correction to Gibbs Free Energy 0.179465 Eh
Sum of electronic and zero-point Energies -1330.118161 Eh
Sum of electronic and thermal Energies -1330.101303 Eh
Sum of electronic and thermal Enthalpies -1330.100359 Eh
Sum of electronic and thermal Free Energies -1330.163875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6391 -2.5934 0.0018 3.0680

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0310 -125.5536 -112.7171 0.5325 0.0066 0.0329

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