GENERAL INFO

Title: 000139724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -568.953160583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7629 0.3077 -0.5636 4.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9502 -67.8074 -65.3804 1.4907 -2.2666 0.8361

JOB |

Energies

Energy Value Units
SCF Done: -568.953210207 Eh
Zero-point correction 0.163173 Eh
Thermal correction to Energy 0.173932 Eh
Thermal correction to Enthalpy 0.174876 Eh
Thermal correction to Gibbs Free Energy 0.126562 Eh
Sum of electronic and zero-point Energies -568.790037 Eh
Sum of electronic and thermal Energies -568.779278 Eh
Sum of electronic and thermal Enthalpies -568.778334 Eh
Sum of electronic and thermal Free Energies -568.826648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7453 0.3745 -0.6635 4.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5029 -67.6087 -65.4749 1.1948 -2.1794 0.9509

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