GENERAL INFO

Title: 000124537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -1045.67583519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4496 0.3233 2.7079 3.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0192 -92.8305 -80.3325 6.2133 -0.3292 -1.4666

JOB |

Energies

Energy Value Units
SCF Done: -1045.67583371 Eh
Zero-point correction 0.165830 Eh
Thermal correction to Energy 0.178231 Eh
Thermal correction to Enthalpy 0.179176 Eh
Thermal correction to Gibbs Free Energy 0.124965 Eh
Sum of electronic and zero-point Energies -1045.510004 Eh
Sum of electronic and thermal Energies -1045.497602 Eh
Sum of electronic and thermal Enthalpies -1045.496658 Eh
Sum of electronic and thermal Free Energies -1045.550869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1948 -1.2340 -2.5664 3.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4307 -89.1759 -80.0339 -9.7927 2.8542 1.3214

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