GENERAL INFO

Title: 000170921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -1091.60896787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0238 1.1428 -6.0013 6.1091

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8387 -114.6569 -109.6142 8.5019 1.3849 -0.9238

JOB |

Energies

Energy Value Units
SCF Done: -1091.60928228 Eh
Zero-point correction 0.253322 Eh
Thermal correction to Energy 0.272896 Eh
Thermal correction to Enthalpy 0.273841 Eh
Thermal correction to Gibbs Free Energy 0.205212 Eh
Sum of electronic and zero-point Energies -1091.355960 Eh
Sum of electronic and thermal Energies -1091.336386 Eh
Sum of electronic and thermal Enthalpies -1091.335442 Eh
Sum of electronic and thermal Free Energies -1091.404071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0044 -6.1088 6.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9131 -115.7425 -108.3755 10.7235 -0.0182 0.0632

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