GENERAL INFO

Title: 000195093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118740
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: -438.638907000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1975 -1.6170 0.0745 1.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4989 -51.2597 -47.7119 -3.5444 0.5826 -0.2639

JOB |

Energies

Energy Value Units
SCF Done: -438.638899178 Eh
Zero-point correction 0.144560 Eh
Thermal correction to Energy 0.153989 Eh
Thermal correction to Enthalpy 0.154933 Eh
Thermal correction to Gibbs Free Energy 0.109385 Eh
Sum of electronic and zero-point Energies -438.494339 Eh
Sum of electronic and thermal Energies -438.484910 Eh
Sum of electronic and thermal Enthalpies -438.483966 Eh
Sum of electronic and thermal Free Energies -438.529514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2869 0.9824 1.2696 1.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8045 -48.5119 -50.2867 2.0624 1.5791 -1.4638

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