GENERAL INFO

Title: 000261231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N6O4
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: -1019.93639041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 -0.6383 0.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6493 -134.0195 -118.0753 11.1925 -0.0042 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -1019.93638960 Eh
Zero-point correction 0.301546 Eh
Thermal correction to Energy 0.322325 Eh
Thermal correction to Enthalpy 0.323269 Eh
Thermal correction to Gibbs Free Energy 0.249690 Eh
Sum of electronic and zero-point Energies -1019.634843 Eh
Sum of electronic and thermal Energies -1019.614065 Eh
Sum of electronic and thermal Enthalpies -1019.613121 Eh
Sum of electronic and thermal Free Energies -1019.686700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.6382 0.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5162 -134.1527 -118.0738 -11.1538 -0.0042 -0.0047

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