GENERAL INFO

Title: 000128182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -740.927139096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9979 3.5824 2.6367 4.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1026 -96.2129 -88.8627 -10.2852 -12.1132 -5.6664

JOB |

Energies

Energy Value Units
SCF Done: -740.927143767 Eh
Zero-point correction 0.240732 Eh
Thermal correction to Energy 0.257093 Eh
Thermal correction to Enthalpy 0.258037 Eh
Thermal correction to Gibbs Free Energy 0.196718 Eh
Sum of electronic and zero-point Energies -740.686412 Eh
Sum of electronic and thermal Energies -740.670051 Eh
Sum of electronic and thermal Enthalpies -740.669107 Eh
Sum of electronic and thermal Free Energies -740.730426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0705 3.1361 -3.1073 4.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3184 -94.1419 -92.2914 8.0037 -13.4340 6.9530

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