GENERAL INFO

Title: 000248326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21N5O3
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: -968.111145815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4320 -4.9697 -2.8850 6.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1211 -119.2175 -137.4215 -19.4681 -9.1502 -9.0373

JOB |

Energies

Energy Value Units
SCF Done: -968.111158110 Eh
Zero-point correction 0.335403 Eh
Thermal correction to Energy 0.358373 Eh
Thermal correction to Enthalpy 0.359317 Eh
Thermal correction to Gibbs Free Energy 0.279990 Eh
Sum of electronic and zero-point Energies -967.775755 Eh
Sum of electronic and thermal Energies -967.752786 Eh
Sum of electronic and thermal Enthalpies -967.751841 Eh
Sum of electronic and thermal Free Energies -967.831168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1133 -2.5383 -5.2936 6.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1608 -118.5482 -135.0463 -9.1457 -24.3497 2.8431

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