GENERAL INFO

Title: 000127119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -2090.16957116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4108 -1.7690 -1.7498 5.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8240 -175.2738 -153.8611 -5.0895 -8.6186 -8.0140

JOB |

Energies

Energy Value Units
SCF Done: -2090.16957730 Eh
Zero-point correction 0.311677 Eh
Thermal correction to Energy 0.338623 Eh
Thermal correction to Enthalpy 0.339568 Eh
Thermal correction to Gibbs Free Energy 0.246963 Eh
Sum of electronic and zero-point Energies -2089.857900 Eh
Sum of electronic and thermal Energies -2089.830954 Eh
Sum of electronic and thermal Enthalpies -2089.830010 Eh
Sum of electronic and thermal Free Energies -2089.922614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3681 -2.1030 -1.4634 5.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5919 -176.3614 -151.7578 -7.4893 -7.4276 -3.6124

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