GENERAL INFO

Title: 000042746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 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: -570.249829542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5666 -0.6933 5.2778 5.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4562 -60.3768 -73.3288 0.1999 -5.3935 0.7989

JOB |

Energies

Energy Value Units
SCF Done: -570.249865351 Eh
Zero-point correction 0.182867 Eh
Thermal correction to Energy 0.196427 Eh
Thermal correction to Enthalpy 0.197371 Eh
Thermal correction to Gibbs Free Energy 0.140436 Eh
Sum of electronic and zero-point Energies -570.066998 Eh
Sum of electronic and thermal Energies -570.053439 Eh
Sum of electronic and thermal Enthalpies -570.052495 Eh
Sum of electronic and thermal Free Energies -570.109430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4354 1.8615 5.0527 5.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8865 -61.4936 -73.2422 0.9902 5.0349 -3.7841

Report data Creative Commons License
This HTML file Creative Commons License