GENERAL INFO

Title: 000287794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19N3O2
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: -706.199523576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0880 -3.6268 3.1462 4.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0772 -90.7468 -95.4534 9.8398 15.3789 -2.7614

JOB |

Energies

Energy Value Units
SCF Done: -706.199524864 Eh
Zero-point correction 0.292784 Eh
Thermal correction to Energy 0.307654 Eh
Thermal correction to Enthalpy 0.308598 Eh
Thermal correction to Gibbs Free Energy 0.250963 Eh
Sum of electronic and zero-point Energies -705.906741 Eh
Sum of electronic and thermal Energies -705.891871 Eh
Sum of electronic and thermal Enthalpies -705.890927 Eh
Sum of electronic and thermal Free Energies -705.948562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1297 3.5823 -3.1954 4.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6481 -91.1137 -95.7304 -10.1162 -15.0285 -2.8916

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