GENERAL INFO

Title: 000188950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 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: -943.379477472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0055 -1.7498 1.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1872 -87.3124 -93.7450 13.4611 -0.0553 -0.0143

JOB |

Energies

Energy Value Units
SCF Done: -943.379515185 Eh
Zero-point correction 0.162890 Eh
Thermal correction to Energy 0.177005 Eh
Thermal correction to Enthalpy 0.177949 Eh
Thermal correction to Gibbs Free Energy 0.120064 Eh
Sum of electronic and zero-point Energies -943.216626 Eh
Sum of electronic and thermal Energies -943.202510 Eh
Sum of electronic and thermal Enthalpies -943.201566 Eh
Sum of electronic and thermal Free Energies -943.259451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0004 1.7502 1.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6623 -84.8363 -93.0021 -10.7701 -0.0035 0.0021

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