GENERAL INFO

Title: 000163822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 1 N 4 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: -1254.18562432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3395 -6.0342 1.3770 7.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9215 -105.2785 -111.6613 -1.4634 -8.2931 4.8932

JOB |

Energies

Energy Value Units
SCF Done: -1254.18562783 Eh
Zero-point correction 0.212961 Eh
Thermal correction to Energy 0.229351 Eh
Thermal correction to Enthalpy 0.230295 Eh
Thermal correction to Gibbs Free Energy 0.166389 Eh
Sum of electronic and zero-point Energies -1253.972667 Eh
Sum of electronic and thermal Energies -1253.956277 Eh
Sum of electronic and thermal Enthalpies -1253.955333 Eh
Sum of electronic and thermal Free Energies -1254.019238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1405 5.9662 2.0984 7.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9645 -102.0340 -112.9609 -2.3427 8.3212 -3.9647

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