GENERAL INFO

Title: 000030805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -945.413774778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8166 -1.8354 -1.7403 5.4403

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7834 -110.1824 -103.3489 -21.8113 -4.1071 1.6857

JOB |

Energies

Energy Value Units
SCF Done: -945.413779371 Eh
Zero-point correction 0.174835 Eh
Thermal correction to Energy 0.191225 Eh
Thermal correction to Enthalpy 0.192169 Eh
Thermal correction to Gibbs Free Energy 0.127641 Eh
Sum of electronic and zero-point Energies -945.238945 Eh
Sum of electronic and thermal Energies -945.222555 Eh
Sum of electronic and thermal Enthalpies -945.221611 Eh
Sum of electronic and thermal Free Energies -945.286138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7724 2.0799 1.5790 5.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0661 -111.7673 -103.1952 20.7717 4.3847 2.3078

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