GENERAL INFO

Title: 000186390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 3 O 3
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: -780.206147432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8030 -7.5584 1.8471 9.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1605 -98.8063 -92.5379 -27.7222 4.6513 3.3221

JOB |

Energies

Energy Value Units
SCF Done: -780.206118678 Eh
Zero-point correction 0.269079 Eh
Thermal correction to Energy 0.287081 Eh
Thermal correction to Enthalpy 0.288025 Eh
Thermal correction to Gibbs Free Energy 0.222744 Eh
Sum of electronic and zero-point Energies -779.937040 Eh
Sum of electronic and thermal Energies -779.919037 Eh
Sum of electronic and thermal Enthalpies -779.918093 Eh
Sum of electronic and thermal Free Energies -779.983375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7033 7.2438 3.0358 9.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8289 -98.1253 -94.5840 -27.6153 -9.2182 -5.6120

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