GENERAL INFO

Title: 000196055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 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: -513.782011984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9157 -0.1424 2.6777 3.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3166 -62.0974 -58.7501 -5.1581 -0.2796 4.7450

JOB |

Energies

Energy Value Units
SCF Done: -513.781989432 Eh
Zero-point correction 0.149311 Eh
Thermal correction to Energy 0.158474 Eh
Thermal correction to Enthalpy 0.159419 Eh
Thermal correction to Gibbs Free Energy 0.114904 Eh
Sum of electronic and zero-point Energies -513.632679 Eh
Sum of electronic and thermal Energies -513.623515 Eh
Sum of electronic and thermal Enthalpies -513.622571 Eh
Sum of electronic and thermal Free Energies -513.667086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6943 -0.5129 -2.7796 3.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4748 -59.8265 -61.6435 5.2689 -1.6124 4.6218

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