GENERAL INFO

Title: 000148902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 1 N 3 O 3
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: -1084.92020833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9333 -0.5487 -1.0177 2.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1692 -91.5863 -85.2894 0.1230 -4.8674 7.6322

JOB |

Energies

Energy Value Units
SCF Done: -1084.92019398 Eh
Zero-point correction 0.193361 Eh
Thermal correction to Energy 0.208563 Eh
Thermal correction to Enthalpy 0.209508 Eh
Thermal correction to Gibbs Free Energy 0.146339 Eh
Sum of electronic and zero-point Energies -1084.726833 Eh
Sum of electronic and thermal Energies -1084.711631 Eh
Sum of electronic and thermal Enthalpies -1084.710686 Eh
Sum of electronic and thermal Free Energies -1084.773855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9891 0.5516 0.9020 2.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6399 -88.5767 -88.2690 2.7112 5.8674 7.9523

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