GENERAL INFO

Title: 000162834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101180
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: -1254.20217580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9216 -9.5452 0.1119 9.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1334 -108.4304 -113.5797 42.1218 -0.3844 0.0433

JOB |

Energies

Energy Value Units
SCF Done: -1254.20215305 Eh
Zero-point correction 0.212288 Eh
Thermal correction to Energy 0.228661 Eh
Thermal correction to Enthalpy 0.229605 Eh
Thermal correction to Gibbs Free Energy 0.166057 Eh
Sum of electronic and zero-point Energies -1253.989865 Eh
Sum of electronic and thermal Energies -1253.973492 Eh
Sum of electronic and thermal Enthalpies -1253.972548 Eh
Sum of electronic and thermal Free Energies -1254.036096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4145 9.4850 0.0936 9.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2126 -106.9991 -113.5792 43.6971 0.3364 -0.0678

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