GENERAL INFO

Title: 000275002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N4O4
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: -910.524605867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4707 -134.5612 -101.9857 -7.9275 -3.8626 4.5217

JOB |

Energies

Energy Value Units
SCF Done: -910.524611674 Eh
Zero-point correction 0.285805 Eh
Thermal correction to Energy 0.306874 Eh
Thermal correction to Enthalpy 0.307818 Eh
Thermal correction to Gibbs Free Energy 0.231094 Eh
Sum of electronic and zero-point Energies -910.238807 Eh
Sum of electronic and thermal Energies -910.217738 Eh
Sum of electronic and thermal Enthalpies -910.216794 Eh
Sum of electronic and thermal Free Energies -910.293517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2815 -134.6050 -102.1310 -7.6450 -3.7883 4.7862

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