GENERAL INFO

Title: 000235289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N5O4
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: -1080.16513771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4857 1.6088 1.8310 5.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9559 -121.4975 -130.7463 -0.8249 5.3432 10.7985

JOB |

Energies

Energy Value Units
SCF Done: -1080.16505471 Eh
Zero-point correction 0.326494 Eh
Thermal correction to Energy 0.349337 Eh
Thermal correction to Enthalpy 0.350281 Eh
Thermal correction to Gibbs Free Energy 0.271747 Eh
Sum of electronic and zero-point Energies -1079.838561 Eh
Sum of electronic and thermal Energies -1079.815718 Eh
Sum of electronic and thermal Enthalpies -1079.814774 Eh
Sum of electronic and thermal Free Energies -1079.893308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4837 -1.3652 2.0224 5.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0817 -116.0857 -134.6791 3.3649 -6.2262 -4.3276

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