GENERAL INFO

Title: 000068804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43174
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: -1045.67194734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2222 0.9266 -1.6201 5.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8756 -88.3490 -74.5841 5.2103 -7.3772 -6.0280

JOB |

Energies

Energy Value Units
SCF Done: -1045.67195815 Eh
Zero-point correction 0.165464 Eh
Thermal correction to Energy 0.179190 Eh
Thermal correction to Enthalpy 0.180134 Eh
Thermal correction to Gibbs Free Energy 0.122208 Eh
Sum of electronic and zero-point Energies -1045.506494 Eh
Sum of electronic and thermal Energies -1045.492769 Eh
Sum of electronic and thermal Enthalpies -1045.491824 Eh
Sum of electronic and thermal Free Energies -1045.549751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1506 -0.8583 1.8679 5.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8361 -90.0279 -72.5520 -4.0107 9.0280 -0.5027

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