GENERAL INFO

Title: 000013244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 2 O 5
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: -715.604326467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7343 -5.2807 0.1511 5.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4430 -71.3535 -72.1856 -6.0682 0.0126 -0.1571

JOB |

Energies

Energy Value Units
SCF Done: -715.604327386 Eh
Zero-point correction 0.103457 Eh
Thermal correction to Energy 0.114659 Eh
Thermal correction to Enthalpy 0.115603 Eh
Thermal correction to Gibbs Free Energy 0.064374 Eh
Sum of electronic and zero-point Energies -715.500870 Eh
Sum of electronic and thermal Energies -715.489669 Eh
Sum of electronic and thermal Enthalpies -715.488725 Eh
Sum of electronic and thermal Free Energies -715.539954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7717 5.2705 -0.0005 5.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2286 -70.9872 -72.1929 -6.6070 -0.0027 0.0111

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