GENERAL INFO

Title: 000243029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N4O2
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: -643.730392313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5084 -2.9612 1.9253 3.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5216 -90.3883 -77.9570 8.3228 -6.8544 -5.9853

JOB |

Energies

Energy Value Units
SCF Done: -643.730370642 Eh
Zero-point correction 0.222401 Eh
Thermal correction to Energy 0.235616 Eh
Thermal correction to Enthalpy 0.236561 Eh
Thermal correction to Gibbs Free Energy 0.181388 Eh
Sum of electronic and zero-point Energies -643.507970 Eh
Sum of electronic and thermal Energies -643.494754 Eh
Sum of electronic and thermal Enthalpies -643.493810 Eh
Sum of electronic and thermal Free Energies -643.548982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6664 -2.8987 -1.9716 3.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4594 -91.2379 -79.0700 -8.8782 -5.3874 4.3585

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