GENERAL INFO

Title: 000148719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Cl 2 N 6 O 4
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: -1861.38345395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -4.5236 0.0021 4.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3085 -136.2778 -136.4346 -0.0135 -18.5774 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -1861.38347719 Eh
Zero-point correction 0.248369 Eh
Thermal correction to Energy 0.269530 Eh
Thermal correction to Enthalpy 0.270474 Eh
Thermal correction to Gibbs Free Energy 0.192251 Eh
Sum of electronic and zero-point Energies -1861.135109 Eh
Sum of electronic and thermal Energies -1861.113947 Eh
Sum of electronic and thermal Enthalpies -1861.113003 Eh
Sum of electronic and thermal Free Energies -1861.191227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -4.5238 0.0024 4.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8091 -137.8850 -132.9280 -0.0044 -18.9183 -0.0024

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