GENERAL INFO

Title: 000010613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 2 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: -790.812513954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2164 -3.4610 0.0429 3.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1960 -82.2765 -77.5823 -1.3544 0.1390 0.1582

JOB |

Energies

Energy Value Units
SCF Done: -790.812514559 Eh
Zero-point correction 0.107346 Eh
Thermal correction to Energy 0.118506 Eh
Thermal correction to Enthalpy 0.119451 Eh
Thermal correction to Gibbs Free Energy 0.069452 Eh
Sum of electronic and zero-point Energies -790.705169 Eh
Sum of electronic and thermal Energies -790.694008 Eh
Sum of electronic and thermal Enthalpies -790.693064 Eh
Sum of electronic and thermal Free Energies -790.743063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1639 3.4642 -0.0043 3.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1432 -82.0899 -77.5791 -1.5372 0.0864 0.0906

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