GENERAL INFO

Title: 000087043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -925.801811506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1979 -3.4038 2.2614 5.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1124 -102.9198 -94.6881 2.8221 12.4908 -3.2672

JOB |

Energies

Energy Value Units
SCF Done: -925.801800104 Eh
Zero-point correction 0.204165 Eh
Thermal correction to Energy 0.220300 Eh
Thermal correction to Enthalpy 0.221244 Eh
Thermal correction to Gibbs Free Energy 0.159614 Eh
Sum of electronic and zero-point Energies -925.597636 Eh
Sum of electronic and thermal Energies -925.581500 Eh
Sum of electronic and thermal Enthalpies -925.580556 Eh
Sum of electronic and thermal Free Energies -925.642186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2608 3.1388 2.5384 5.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5587 -102.4497 -93.4281 2.1362 -10.3101 2.1730

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