GENERAL INFO

Title: 000055653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 N 3 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: -998.198182583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3148 6.2228 0.0000 8.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8345 -102.7944 -119.1191 10.1720 0.0041 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -998.198177426 Eh
Zero-point correction 0.146389 Eh
Thermal correction to Energy 0.159740 Eh
Thermal correction to Enthalpy 0.160685 Eh
Thermal correction to Gibbs Free Energy 0.105346 Eh
Sum of electronic and zero-point Energies -998.051788 Eh
Sum of electronic and thermal Energies -998.038437 Eh
Sum of electronic and thermal Enthalpies -998.037493 Eh
Sum of electronic and thermal Free Energies -998.092832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2497 6.2778 0.0001 8.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5347 -101.9356 -119.1190 -10.5478 0.0040 0.0018

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