GENERAL INFO

Title: 000021778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 Cl 1 N 8 O 1
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: -1206.35388306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0661 -3.5760 1.1948 3.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9511 -96.9119 -102.6141 15.3676 -2.7324 -2.5452

JOB |

Energies

Energy Value Units
SCF Done: -1206.35388511 Eh
Zero-point correction 0.179672 Eh
Thermal correction to Energy 0.195506 Eh
Thermal correction to Enthalpy 0.196451 Eh
Thermal correction to Gibbs Free Energy 0.135852 Eh
Sum of electronic and zero-point Energies -1206.174213 Eh
Sum of electronic and thermal Energies -1206.158379 Eh
Sum of electronic and thermal Enthalpies -1206.157435 Eh
Sum of electronic and thermal Free Energies -1206.218033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1126 -3.4651 1.4838 3.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6313 -97.4956 -101.5835 17.4746 -3.9311 -3.4683

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