GENERAL INFO

Title: 000137260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 5 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: -1109.14594718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0947 -0.6461 -3.3181 3.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0717 -110.8516 -119.8128 4.9899 6.2832 -0.2954

JOB |

Energies

Energy Value Units
SCF Done: -1109.14590106 Eh
Zero-point correction 0.205933 Eh
Thermal correction to Energy 0.226061 Eh
Thermal correction to Enthalpy 0.227005 Eh
Thermal correction to Gibbs Free Energy 0.155092 Eh
Sum of electronic and zero-point Energies -1108.939968 Eh
Sum of electronic and thermal Energies -1108.919840 Eh
Sum of electronic and thermal Enthalpies -1108.918896 Eh
Sum of electronic and thermal Free Energies -1108.990809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1861 -3.2483 0.6977 3.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3515 -119.4011 -110.3302 8.2293 -2.6743 -0.4215

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