GENERAL INFO

Title: 000089579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57959
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: -945.457767184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4165 8.4287 -2.0857 9.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8296 -104.4062 -102.4634 7.6457 10.2367 -10.0039

JOB |

Energies

Energy Value Units
SCF Done: -945.457749043 Eh
Zero-point correction 0.175812 Eh
Thermal correction to Energy 0.191070 Eh
Thermal correction to Enthalpy 0.192014 Eh
Thermal correction to Gibbs Free Energy 0.134155 Eh
Sum of electronic and zero-point Energies -945.281937 Eh
Sum of electronic and thermal Energies -945.266679 Eh
Sum of electronic and thermal Enthalpies -945.265735 Eh
Sum of electronic and thermal Free Energies -945.323594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4564 8.4830 -1.7773 9.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8372 -103.6022 -103.8411 7.0478 10.9962 -10.3857

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