GENERAL INFO

Title: 000003780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1715
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: -943.382267772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 -3.9387 -0.0521 3.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2696 -86.7058 -102.6037 -0.0173 2.1732 0.1849

JOB |

Energies

Energy Value Units
SCF Done: -943.382232722 Eh
Zero-point correction 0.161583 Eh
Thermal correction to Energy 0.176188 Eh
Thermal correction to Enthalpy 0.177132 Eh
Thermal correction to Gibbs Free Energy 0.117379 Eh
Sum of electronic and zero-point Energies -943.220650 Eh
Sum of electronic and thermal Energies -943.206045 Eh
Sum of electronic and thermal Enthalpies -943.205101 Eh
Sum of electronic and thermal Free Energies -943.264854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 3.9391 -0.0004 3.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1188 -86.9953 -102.7570 -0.0006 -2.1564 0.0135

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