GENERAL INFO

Title: 000129381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67205
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: -1084.92737809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9410 0.1612 1.2094 2.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9817 -95.6488 -80.0310 4.6152 2.3275 2.1334

JOB |

Energies

Energy Value Units
SCF Done: -1084.92738769 Eh
Zero-point correction 0.192402 Eh
Thermal correction to Energy 0.207716 Eh
Thermal correction to Enthalpy 0.208660 Eh
Thermal correction to Gibbs Free Energy 0.146725 Eh
Sum of electronic and zero-point Energies -1084.734985 Eh
Sum of electronic and thermal Energies -1084.719671 Eh
Sum of electronic and thermal Enthalpies -1084.718727 Eh
Sum of electronic and thermal Free Energies -1084.780663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9403 -0.2272 1.2000 2.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2568 -95.2696 -79.8248 3.9727 -3.1592 -1.1360

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