GENERAL INFO

Title: 000018304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15603
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: -1085.48938081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0707 6.2266 -0.0015 6.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4159 -111.2299 -97.8170 -0.3818 0.1635 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1085.48937951 Eh
Zero-point correction 0.253623 Eh
Thermal correction to Energy 0.268814 Eh
Thermal correction to Enthalpy 0.269758 Eh
Thermal correction to Gibbs Free Energy 0.209835 Eh
Sum of electronic and zero-point Energies -1085.235757 Eh
Sum of electronic and thermal Energies -1085.220565 Eh
Sum of electronic and thermal Enthalpies -1085.219621 Eh
Sum of electronic and thermal Free Energies -1085.279545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -6.2271 0.0003 6.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4118 -109.2632 -97.8168 -0.0018 -0.1772 0.0000

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