GENERAL INFO

Title: 000135720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -1083.73304541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2865 1.6852 -0.9588 4.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4221 -88.4370 -84.5277 3.8590 -4.2004 8.1048

JOB |

Energies

Energy Value Units
SCF Done: -1083.73302290 Eh
Zero-point correction 0.169351 Eh
Thermal correction to Energy 0.183950 Eh
Thermal correction to Enthalpy 0.184895 Eh
Thermal correction to Gibbs Free Energy 0.124385 Eh
Sum of electronic and zero-point Energies -1083.563672 Eh
Sum of electronic and thermal Energies -1083.549072 Eh
Sum of electronic and thermal Enthalpies -1083.548128 Eh
Sum of electronic and thermal Free Energies -1083.608638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1081 2.2363 0.5006 4.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8659 -93.0560 -78.3289 5.2132 -0.6971 -1.5543

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