GENERAL INFO

Title: 000036234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 Cl 1 N 4 O 8
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: -1513.29160835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7323 -3.8258 3.3747 7.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6873 -128.9828 -115.6410 6.1244 2.6521 2.7844

JOB |

Energies

Energy Value Units
SCF Done: -1513.29161187 Eh
Zero-point correction 0.180536 Eh
Thermal correction to Energy 0.200825 Eh
Thermal correction to Enthalpy 0.201769 Eh
Thermal correction to Gibbs Free Energy 0.127862 Eh
Sum of electronic and zero-point Energies -1513.111076 Eh
Sum of electronic and thermal Energies -1513.090787 Eh
Sum of electronic and thermal Enthalpies -1513.089843 Eh
Sum of electronic and thermal Free Energies -1513.163750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1086 -3.2929 -3.2745 7.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3171 -129.1792 -115.1072 -5.2088 1.8131 -3.8215

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