GENERAL INFO

Title: 000191541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 4 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: -1060.91745120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 -2.9989 0.0021 2.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8749 -109.5808 -117.3446 0.0627 1.1846 -0.0067

JOB |

Energies

Energy Value Units
SCF Done: -1060.91747062 Eh
Zero-point correction 0.298960 Eh
Thermal correction to Energy 0.320626 Eh
Thermal correction to Enthalpy 0.321570 Eh
Thermal correction to Gibbs Free Energy 0.247932 Eh
Sum of electronic and zero-point Energies -1060.618511 Eh
Sum of electronic and thermal Energies -1060.596844 Eh
Sum of electronic and thermal Enthalpies -1060.595900 Eh
Sum of electronic and thermal Free Energies -1060.669538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 -2.9987 0.0008 2.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9234 -109.7748 -117.2954 0.0162 0.8298 -0.0027

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