GENERAL INFO

Title: 000069255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -907.370400262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5488 -0.1860 -0.2822 5.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5095 -124.8059 -93.8792 -1.1190 0.2245 -1.8958

JOB |

Energies

Energy Value Units
SCF Done: -907.370410750 Eh
Zero-point correction 0.169722 Eh
Thermal correction to Energy 0.185609 Eh
Thermal correction to Enthalpy 0.186553 Eh
Thermal correction to Gibbs Free Energy 0.123390 Eh
Sum of electronic and zero-point Energies -907.200689 Eh
Sum of electronic and thermal Energies -907.184802 Eh
Sum of electronic and thermal Enthalpies -907.183858 Eh
Sum of electronic and thermal Free Energies -907.247021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5577 0.1160 0.0021 5.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3854 -124.8805 -93.7913 1.6275 -0.0096 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License