GENERAL INFO

Title: 000152248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 O 2
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: -438.622809948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4795 -0.4037 -1.0087 1.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6897 -52.1538 -55.8281 -0.5611 3.0867 2.7356

JOB |

Energies

Energy Value Units
SCF Done: -438.622816983 Eh
Zero-point correction 0.141088 Eh
Thermal correction to Energy 0.151528 Eh
Thermal correction to Enthalpy 0.152472 Eh
Thermal correction to Gibbs Free Energy 0.104115 Eh
Sum of electronic and zero-point Energies -438.481729 Eh
Sum of electronic and thermal Energies -438.471289 Eh
Sum of electronic and thermal Enthalpies -438.470345 Eh
Sum of electronic and thermal Free Energies -438.518702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5133 0.4903 -0.9522 1.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5096 -51.7796 -56.4493 -0.2040 -2.6628 -2.4341

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