GENERAL INFO

Title: 000002256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -1046.24216450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7864 -5.7624 0.2159 6.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7737 -97.1072 -91.6883 9.4262 -0.1066 -0.2653

JOB |

Energies

Energy Value Units
SCF Done: -1046.24217121 Eh
Zero-point correction 0.225569 Eh
Thermal correction to Energy 0.240899 Eh
Thermal correction to Enthalpy 0.241843 Eh
Thermal correction to Gibbs Free Energy 0.181651 Eh
Sum of electronic and zero-point Energies -1046.016602 Eh
Sum of electronic and thermal Energies -1046.001272 Eh
Sum of electronic and thermal Enthalpies -1046.000328 Eh
Sum of electronic and thermal Free Energies -1046.060520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9597 4.5519 -0.1978 6.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0125 -85.6496 -91.6854 -12.7543 -0.2923 -0.2042

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