GENERAL INFO

Title: 000127852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 4 O 4
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: -871.438396604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1487 1.6465 0.8181 6.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9468 -96.5285 -110.9554 -5.1789 27.6194 0.4904

JOB |

Energies

Energy Value Units
SCF Done: -871.438403835 Eh
Zero-point correction 0.261932 Eh
Thermal correction to Energy 0.281527 Eh
Thermal correction to Enthalpy 0.282471 Eh
Thermal correction to Gibbs Free Energy 0.210855 Eh
Sum of electronic and zero-point Energies -871.176472 Eh
Sum of electronic and thermal Energies -871.156877 Eh
Sum of electronic and thermal Enthalpies -871.155933 Eh
Sum of electronic and thermal Free Energies -871.227549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8007 2.1109 -1.7569 6.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8158 -106.1647 -104.4988 12.1810 20.8456 -11.1031

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