GENERAL INFO

Title: 000157744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94874
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: -740.915305854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5711 -5.6586 5.2209 7.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5549 -88.2189 -95.2415 -15.9154 -2.8404 -1.5188

JOB |

Energies

Energy Value Units
SCF Done: -740.915309188 Eh
Zero-point correction 0.240785 Eh
Thermal correction to Energy 0.257637 Eh
Thermal correction to Enthalpy 0.258581 Eh
Thermal correction to Gibbs Free Energy 0.194121 Eh
Sum of electronic and zero-point Energies -740.674525 Eh
Sum of electronic and thermal Energies -740.657672 Eh
Sum of electronic and thermal Enthalpies -740.656728 Eh
Sum of electronic and thermal Free Energies -740.721188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7136 -7.6095 -0.9532 7.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7596 -90.2652 -93.2622 -8.1481 -13.5942 2.4887

Report data Creative Commons License
This HTML file Creative Commons License