GENERAL INFO

Title: 000236467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136376
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: -706.267579122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1649 -7.1004 -1.6649 7.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3469 -96.1528 -92.5069 2.0675 -1.6350 -5.1311

JOB |

Energies

Energy Value Units
SCF Done: -706.267635955 Eh
Zero-point correction 0.290154 Eh
Thermal correction to Energy 0.306047 Eh
Thermal correction to Enthalpy 0.306992 Eh
Thermal correction to Gibbs Free Energy 0.244234 Eh
Sum of electronic and zero-point Energies -705.977482 Eh
Sum of electronic and thermal Energies -705.961589 Eh
Sum of electronic and thermal Enthalpies -705.960644 Eh
Sum of electronic and thermal Free Energies -706.023402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8485 -7.4059 0.4908 7.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5998 -97.2981 -90.6210 -1.6148 -2.5155 3.0674

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