GENERAL INFO

Title: 000018286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 6 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: -1010.74077380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 -0.0078 0.0053 0.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1645 -120.1585 -101.8773 -0.0192 -0.0009 -0.0175

JOB |

Energies

Energy Value Units
SCF Done: -1010.74078158 Eh
Zero-point correction 0.151467 Eh
Thermal correction to Energy 0.166084 Eh
Thermal correction to Enthalpy 0.167028 Eh
Thermal correction to Gibbs Free Energy 0.108463 Eh
Sum of electronic and zero-point Energies -1010.589315 Eh
Sum of electronic and thermal Energies -1010.574698 Eh
Sum of electronic and thermal Enthalpies -1010.573754 Eh
Sum of electronic and thermal Free Energies -1010.632318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0107 -0.0041 0.0053 0.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1796 -120.1436 -101.8773 -0.0083 -0.0087 -0.0152

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