GENERAL INFO

Title: 000043813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29114
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: -570.249641778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0303 3.9396 2.1772 4.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0430 -74.0176 -65.9588 6.8654 -1.6364 -1.7221

JOB |

Energies

Energy Value Units
SCF Done: -570.249631730 Eh
Zero-point correction 0.184477 Eh
Thermal correction to Energy 0.197325 Eh
Thermal correction to Enthalpy 0.198269 Eh
Thermal correction to Gibbs Free Energy 0.143097 Eh
Sum of electronic and zero-point Energies -570.065154 Eh
Sum of electronic and thermal Energies -570.052307 Eh
Sum of electronic and thermal Enthalpies -570.051362 Eh
Sum of electronic and thermal Free Energies -570.106534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4080 -3.4869 2.8173 4.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6929 -71.6320 -67.0813 8.5115 -0.2061 3.1479

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