GENERAL INFO

Title: 000015451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 2
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: -740.646134683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9532 -0.1914 -0.4693 5.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6680 -85.5608 -93.2275 5.7659 -0.8066 -3.7447

JOB |

Energies

Energy Value Units
SCF Done: -740.646139275 Eh
Zero-point correction 0.228338 Eh
Thermal correction to Energy 0.242771 Eh
Thermal correction to Enthalpy 0.243715 Eh
Thermal correction to Gibbs Free Energy 0.186592 Eh
Sum of electronic and zero-point Energies -740.417802 Eh
Sum of electronic and thermal Energies -740.403368 Eh
Sum of electronic and thermal Enthalpies -740.402424 Eh
Sum of electronic and thermal Free Energies -740.459547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9476 -0.2603 -0.5080 5.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3695 -83.6036 -94.7514 4.1303 -1.3640 0.2881

Report data Creative Commons License
This HTML file Creative Commons License