GENERAL INFO

Title: 000008490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 6 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: -896.418921414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0209 -0.0083 7.4710 7.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4970 -99.4697 -85.8292 -0.1463 0.0278 -0.0491

JOB |

Energies

Energy Value Units
SCF Done: -896.418876519 Eh
Zero-point correction 0.134236 Eh
Thermal correction to Energy 0.147657 Eh
Thermal correction to Enthalpy 0.148601 Eh
Thermal correction to Gibbs Free Energy 0.091984 Eh
Sum of electronic and zero-point Energies -896.284640 Eh
Sum of electronic and thermal Energies -896.271219 Eh
Sum of electronic and thermal Enthalpies -896.270275 Eh
Sum of electronic and thermal Free Energies -896.326892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.0017 7.4711 7.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6305 -99.3375 -81.7684 -0.0019 -0.0289 -0.0110

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