GENERAL INFO

Title: 000011878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 3 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: -884.022559955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3713 -3.2768 -0.0002 4.7014

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1699 -83.1661 -100.7675 5.5447 -0.0034 0.0151

JOB |

Energies

Energy Value Units
SCF Done: -884.022535199 Eh
Zero-point correction 0.127192 Eh
Thermal correction to Energy 0.139659 Eh
Thermal correction to Enthalpy 0.140603 Eh
Thermal correction to Gibbs Free Energy 0.087342 Eh
Sum of electronic and zero-point Energies -883.895344 Eh
Sum of electronic and thermal Energies -883.882877 Eh
Sum of electronic and thermal Enthalpies -883.881932 Eh
Sum of electronic and thermal Free Energies -883.935193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4681 3.1740 -0.0013 4.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8035 -83.5826 -100.7673 6.4685 0.0001 -0.0218

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