GENERAL INFO

Title: 000230741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N5O
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: -855.899761049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1333 1.6280 -2.9865 4.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9275 -106.3688 -118.1013 -1.3752 -10.1938 4.6045

JOB |

Energies

Energy Value Units
SCF Done: -855.899772612 Eh
Zero-point correction 0.337412 Eh
Thermal correction to Energy 0.357055 Eh
Thermal correction to Enthalpy 0.357999 Eh
Thermal correction to Gibbs Free Energy 0.288589 Eh
Sum of electronic and zero-point Energies -855.562360 Eh
Sum of electronic and thermal Energies -855.542718 Eh
Sum of electronic and thermal Enthalpies -855.541774 Eh
Sum of electronic and thermal Free Energies -855.611183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2367 -0.2977 -3.3212 4.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6422 -105.9741 -119.4346 -6.7461 -6.5610 -3.8481

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