GENERAL INFO

Title: 000228632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N5O2
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: -929.843996729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8563 -0.1055 0.2786 6.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7813 -121.9332 -116.7591 0.4837 1.5129 0.0123

JOB |

Energies

Energy Value Units
SCF Done: -929.843952832 Eh
Zero-point correction 0.320280 Eh
Thermal correction to Energy 0.339498 Eh
Thermal correction to Enthalpy 0.340442 Eh
Thermal correction to Gibbs Free Energy 0.272773 Eh
Sum of electronic and zero-point Energies -929.523673 Eh
Sum of electronic and thermal Energies -929.504455 Eh
Sum of electronic and thermal Enthalpies -929.503511 Eh
Sum of electronic and thermal Free Energies -929.571179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8582 -0.0579 0.2329 6.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5904 -121.6981 -116.9936 0.5361 -1.4535 -1.0385

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