GENERAL INFO

Title: 000027271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 O 8
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: -998.650308605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2929 -0.3758 -0.0222 5.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7567 -108.9422 -103.7915 -3.4437 -0.7191 -0.4706

JOB |

Energies

Energy Value Units
SCF Done: -998.650282934 Eh
Zero-point correction 0.172826 Eh
Thermal correction to Energy 0.190342 Eh
Thermal correction to Enthalpy 0.191286 Eh
Thermal correction to Gibbs Free Energy 0.124177 Eh
Sum of electronic and zero-point Energies -998.477457 Eh
Sum of electronic and thermal Energies -998.459941 Eh
Sum of electronic and thermal Enthalpies -998.458997 Eh
Sum of electronic and thermal Free Energies -998.526106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3000 -0.2503 0.0639 5.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2949 -109.1369 -103.7594 -3.1084 -0.4329 -0.0231

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