GENERAL INFO

Title: 000214009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N5O2
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: -931.030591102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1368 2.2613 0.1035 3.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3518 -119.6061 -119.7476 -1.5184 -5.3822 0.0447

JOB |

Energies

Energy Value Units
SCF Done: -931.030587233 Eh
Zero-point correction 0.339129 Eh
Thermal correction to Energy 0.360355 Eh
Thermal correction to Enthalpy 0.361299 Eh
Thermal correction to Gibbs Free Energy 0.288476 Eh
Sum of electronic and zero-point Energies -930.691458 Eh
Sum of electronic and thermal Energies -930.670232 Eh
Sum of electronic and thermal Enthalpies -930.669288 Eh
Sum of electronic and thermal Free Energies -930.742111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0359 -2.3028 0.6677 3.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9434 -119.5343 -119.4372 0.0999 4.9630 -0.0373

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