GENERAL INFO

Title: 000184136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -1085.49284076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0755 -5.6795 -0.1030 6.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0193 -103.2528 -97.9497 -11.7348 -2.2318 0.8679

JOB |

Energies

Energy Value Units
SCF Done: -1085.49286999 Eh
Zero-point correction 0.253377 Eh
Thermal correction to Energy 0.269259 Eh
Thermal correction to Enthalpy 0.270203 Eh
Thermal correction to Gibbs Free Energy 0.208911 Eh
Sum of electronic and zero-point Energies -1085.239493 Eh
Sum of electronic and thermal Energies -1085.223611 Eh
Sum of electronic and thermal Enthalpies -1085.222667 Eh
Sum of electronic and thermal Free Energies -1085.283959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2138 5.1227 -0.0038 6.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8663 -96.0356 -98.0787 -13.4770 1.4103 -1.1065

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