GENERAL INFO

Title: 000257316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N3O3
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: -780.225305709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9331 3.5070 4.6656 7.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6033 -100.4938 -108.8138 12.8151 9.5996 10.1216

JOB |

Energies

Energy Value Units
SCF Done: -780.225293714 Eh
Zero-point correction 0.270555 Eh
Thermal correction to Energy 0.288371 Eh
Thermal correction to Enthalpy 0.289315 Eh
Thermal correction to Gibbs Free Energy 0.223545 Eh
Sum of electronic and zero-point Energies -779.954739 Eh
Sum of electronic and thermal Energies -779.936923 Eh
Sum of electronic and thermal Enthalpies -779.935979 Eh
Sum of electronic and thermal Free Energies -780.001749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6150 -4.1759 -4.4345 7.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5246 -96.6326 -110.3305 -15.2714 -8.2625 10.2324

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