GENERAL INFO

Title: 000149288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84187
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: -570.247808744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6106 -3.4751 -3.4323 4.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4517 -70.6779 -69.3281 13.2043 -2.2219 0.7846

JOB |

Energies

Energy Value Units
SCF Done: -570.247784151 Eh
Zero-point correction 0.184209 Eh
Thermal correction to Energy 0.197457 Eh
Thermal correction to Enthalpy 0.198401 Eh
Thermal correction to Gibbs Free Energy 0.141853 Eh
Sum of electronic and zero-point Energies -570.063575 Eh
Sum of electronic and thermal Energies -570.050327 Eh
Sum of electronic and thermal Enthalpies -570.049383 Eh
Sum of electronic and thermal Free Energies -570.105931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1259 3.5612 -3.3957 4.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8293 -71.5238 -68.9582 12.7580 3.2022 0.2343

Report data Creative Commons License
This HTML file Creative Commons License