GENERAL INFO

Title: 000202707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 2 N 6 O 6
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: -1855.63853768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3209 3.1970 -4.5793 6.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7440 -128.4573 -129.4940 -4.6490 -4.8161 -8.0517

JOB |

Energies

Energy Value Units
SCF Done: -1855.63844550 Eh
Zero-point correction 0.165687 Eh
Thermal correction to Energy 0.184175 Eh
Thermal correction to Enthalpy 0.185119 Eh
Thermal correction to Gibbs Free Energy 0.115959 Eh
Sum of electronic and zero-point Energies -1855.472759 Eh
Sum of electronic and thermal Energies -1855.454271 Eh
Sum of electronic and thermal Enthalpies -1855.453327 Eh
Sum of electronic and thermal Free Energies -1855.522486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0381 1.7525 -5.4171 6.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3182 -136.7415 -120.1432 6.6205 -2.4102 2.3624

Report data Creative Commons License
This HTML file Creative Commons License