GENERAL INFO

Title: 000083077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -756.074903184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5381 1.4249 3.1956 3.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3659 -67.5017 -80.5992 8.2906 -8.0483 4.7939

JOB |

Energies

Energy Value Units
SCF Done: -756.074889353 Eh
Zero-point correction 0.227532 Eh
Thermal correction to Energy 0.242602 Eh
Thermal correction to Enthalpy 0.243546 Eh
Thermal correction to Gibbs Free Energy 0.185593 Eh
Sum of electronic and zero-point Energies -755.847357 Eh
Sum of electronic and thermal Energies -755.832287 Eh
Sum of electronic and thermal Enthalpies -755.831343 Eh
Sum of electronic and thermal Free Energies -755.889296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3385 -0.0691 3.2765 3.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2414 -94.4714 -81.0106 -3.1099 3.5168 9.3831

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