GENERAL INFO

Title: 000192447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114603
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: -945.232919897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1187 0.5625 1.6096 1.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7083 -92.5176 -100.6639 15.6129 4.4981 5.0739

JOB |

Energies

Energy Value Units
SCF Done: -945.232884305 Eh
Zero-point correction 0.173476 Eh
Thermal correction to Energy 0.189164 Eh
Thermal correction to Enthalpy 0.190108 Eh
Thermal correction to Gibbs Free Energy 0.125178 Eh
Sum of electronic and zero-point Energies -945.059408 Eh
Sum of electronic and thermal Energies -945.043721 Eh
Sum of electronic and thermal Enthalpies -945.042776 Eh
Sum of electronic and thermal Free Energies -945.107706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0220 0.6251 -1.5907 1.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8470 -97.8498 -101.3004 -21.0025 5.3766 -3.4045

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