GENERAL INFO

Title: 000189396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1159.21462649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6987 -3.0992 -3.3370 4.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2713 -101.5664 -108.0834 -4.1925 -9.6797 -3.2036

JOB |

Energies

Energy Value Units
SCF Done: -1159.21464008 Eh
Zero-point correction 0.222674 Eh
Thermal correction to Energy 0.238024 Eh
Thermal correction to Enthalpy 0.238968 Eh
Thermal correction to Gibbs Free Energy 0.177679 Eh
Sum of electronic and zero-point Energies -1158.991966 Eh
Sum of electronic and thermal Energies -1158.976616 Eh
Sum of electronic and thermal Enthalpies -1158.975672 Eh
Sum of electronic and thermal Free Energies -1159.036961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7476 -4.0350 -1.3761 4.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9418 -100.2345 -101.9136 -9.0235 -7.4226 -0.8695

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