GENERAL INFO

Title: 000164528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 Cl 1 N 3 O 2
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: -1049.03715630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8725 -1.0623 -0.5351 4.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3691 -96.0693 -82.4339 -2.1315 7.1685 0.5151

JOB |

Energies

Energy Value Units
SCF Done: -1049.03718073 Eh
Zero-point correction 0.215297 Eh
Thermal correction to Energy 0.230667 Eh
Thermal correction to Enthalpy 0.231611 Eh
Thermal correction to Gibbs Free Energy 0.171159 Eh
Sum of electronic and zero-point Energies -1048.821883 Eh
Sum of electronic and thermal Energies -1048.806514 Eh
Sum of electronic and thermal Enthalpies -1048.805570 Eh
Sum of electronic and thermal Free Energies -1048.866022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9454 0.8026 0.4502 4.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5486 -96.2286 -81.9924 2.3988 -6.6687 0.5991

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