GENERAL INFO

Title: 000096800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 O 7
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: -1037.80279297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4782 -6.7693 0.8739 10.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9215 -120.8106 -100.1882 17.1952 -1.9107 -3.6878

JOB |

Energies

Energy Value Units
SCF Done: -1037.80279105 Eh
Zero-point correction 0.190785 Eh
Thermal correction to Energy 0.208466 Eh
Thermal correction to Enthalpy 0.209410 Eh
Thermal correction to Gibbs Free Energy 0.143487 Eh
Sum of electronic and zero-point Energies -1037.612006 Eh
Sum of electronic and thermal Energies -1037.594326 Eh
Sum of electronic and thermal Enthalpies -1037.593381 Eh
Sum of electronic and thermal Free Energies -1037.659305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6340 -6.6149 0.6933 10.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5358 -121.5971 -100.3695 16.6565 -1.8300 -3.4471

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