GENERAL INFO

Title: 000165182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -830.041425773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0145 -4.0621 1.1613 5.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9606 -87.6428 -83.1001 -4.2420 -0.7615 -3.9987

JOB |

Energies

Energy Value Units
SCF Done: -830.041413703 Eh
Zero-point correction 0.135681 Eh
Thermal correction to Energy 0.149094 Eh
Thermal correction to Enthalpy 0.150038 Eh
Thermal correction to Gibbs Free Energy 0.094377 Eh
Sum of electronic and zero-point Energies -829.905733 Eh
Sum of electronic and thermal Energies -829.892320 Eh
Sum of electronic and thermal Enthalpies -829.891376 Eh
Sum of electronic and thermal Free Energies -829.947037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2616 -2.8657 0.7501 5.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8344 -92.4312 -83.5021 -9.2146 1.8756 -3.1996

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