GENERAL INFO

Title: 000138707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 6 O 14
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: -1573.38895538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0178 4.2165 -0.1401 4.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8855 -145.9784 -150.9076 -0.2774 -8.9422 -0.0309

JOB |

Energies

Energy Value Units
SCF Done: -1573.38895872 Eh
Zero-point correction 0.168843 Eh
Thermal correction to Energy 0.194269 Eh
Thermal correction to Enthalpy 0.195213 Eh
Thermal correction to Gibbs Free Energy 0.108767 Eh
Sum of electronic and zero-point Energies -1573.220115 Eh
Sum of electronic and thermal Energies -1573.194690 Eh
Sum of electronic and thermal Enthalpies -1573.193746 Eh
Sum of electronic and thermal Free Energies -1573.280191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 4.2189 -0.0003 4.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3382 -145.9965 -150.4517 0.0117 -8.3873 0.0072

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