GENERAL INFO

Title: 000192839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114418
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: -570.332380722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5117 1.6054 -1.6662 3.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5258 -60.9125 -74.6371 8.1469 -8.2754 3.4280

JOB |

Energies

Energy Value Units
SCF Done: -570.332379357 Eh
Zero-point correction 0.187000 Eh
Thermal correction to Energy 0.199766 Eh
Thermal correction to Enthalpy 0.200710 Eh
Thermal correction to Gibbs Free Energy 0.146967 Eh
Sum of electronic and zero-point Energies -570.145380 Eh
Sum of electronic and thermal Energies -570.132614 Eh
Sum of electronic and thermal Enthalpies -570.131670 Eh
Sum of electronic and thermal Free Energies -570.185412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5872 2.0930 -0.7666 3.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1259 -65.5181 -68.9944 10.6491 -3.8736 7.8799

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