GENERAL INFO

Title: 000011879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -828.858641345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8315 -1.0778 -1.2763 1.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7479 -83.4984 -85.4600 -11.2439 1.8014 -7.0154

JOB |

Energies

Energy Value Units
SCF Done: -828.858652672 Eh
Zero-point correction 0.114039 Eh
Thermal correction to Energy 0.126832 Eh
Thermal correction to Enthalpy 0.127776 Eh
Thermal correction to Gibbs Free Energy 0.072954 Eh
Sum of electronic and zero-point Energies -828.744614 Eh
Sum of electronic and thermal Energies -828.731821 Eh
Sum of electronic and thermal Enthalpies -828.730877 Eh
Sum of electronic and thermal Free Energies -828.785699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8920 -1.1357 1.1817 1.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3383 -84.0985 -85.1980 11.5674 3.4163 6.4086

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