GENERAL INFO

Title: 000020868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 N 5
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: -1083.09902238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9972 0.1458 -0.1102 4.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4873 -81.5636 -90.4944 11.0491 -9.4676 -12.1481

JOB |

Energies

Energy Value Units
SCF Done: -1083.09898513 Eh
Zero-point correction 0.208936 Eh
Thermal correction to Energy 0.224116 Eh
Thermal correction to Enthalpy 0.225060 Eh
Thermal correction to Gibbs Free Energy 0.165056 Eh
Sum of electronic and zero-point Energies -1082.890049 Eh
Sum of electronic and thermal Energies -1082.874869 Eh
Sum of electronic and thermal Enthalpies -1082.873925 Eh
Sum of electronic and thermal Free Energies -1082.933929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9854 -0.1256 0.3319 4.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6538 -71.0030 -99.2797 -12.4362 -1.6985 -0.8267

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