GENERAL INFO

Title: 000161476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101655
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: -438.716686650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0350 -2.9476 0.1111 2.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6193 -46.8729 -51.1323 -0.2616 0.6096 -0.7076

JOB |

Energies

Energy Value Units
SCF Done: -438.716700975 Eh
Zero-point correction 0.145962 Eh
Thermal correction to Energy 0.154581 Eh
Thermal correction to Enthalpy 0.155526 Eh
Thermal correction to Gibbs Free Energy 0.112252 Eh
Sum of electronic and zero-point Energies -438.570738 Eh
Sum of electronic and thermal Energies -438.562120 Eh
Sum of electronic and thermal Enthalpies -438.561175 Eh
Sum of electronic and thermal Free Energies -438.604449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6866 -2.4176 -0.1065 2.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1726 -54.2774 -51.1126 10.7129 0.4685 0.5739

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