GENERAL INFO

Title: 000026319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 Cl 1 N 4 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: -987.556963960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3903 5.4894 -0.0013 7.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3667 -75.5936 -76.6966 4.1075 0.0201 -0.0074

JOB |

Energies

Energy Value Units
SCF Done: -987.556983838 Eh
Zero-point correction 0.155840 Eh
Thermal correction to Energy 0.167075 Eh
Thermal correction to Enthalpy 0.168020 Eh
Thermal correction to Gibbs Free Energy 0.117980 Eh
Sum of electronic and zero-point Energies -987.401144 Eh
Sum of electronic and thermal Energies -987.389908 Eh
Sum of electronic and thermal Enthalpies -987.388964 Eh
Sum of electronic and thermal Free Energies -987.439004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6976 -2.1352 0.0035 7.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1021 -70.3798 -76.6975 2.0690 0.0046 -0.0055

Report data Creative Commons License
This HTML file Creative Commons License