GENERAL INFO

Title: 000100739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Cl 1 N 4 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: -1099.79307864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2066 2.3932 1.5491 6.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9060 -91.2926 -88.2697 11.2661 7.1996 -9.1430

JOB |

Energies

Energy Value Units
SCF Done: -1099.79309036 Eh
Zero-point correction 0.159662 Eh
Thermal correction to Energy 0.173981 Eh
Thermal correction to Enthalpy 0.174925 Eh
Thermal correction to Gibbs Free Energy 0.115000 Eh
Sum of electronic and zero-point Energies -1099.633428 Eh
Sum of electronic and thermal Energies -1099.619109 Eh
Sum of electronic and thermal Enthalpies -1099.618165 Eh
Sum of electronic and thermal Free Energies -1099.678090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7842 -3.6267 -0.2009 6.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3514 -95.1959 -80.7440 17.9633 0.3676 2.5872

Report data Creative Commons License
This HTML file Creative Commons License