GENERAL INFO

Title: 000155437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -437.379669484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3598 0.3341 -3.1499 4.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6282 -49.6061 -49.5778 5.7626 -4.8973 2.3592

JOB |

Energies

Energy Value Units
SCF Done: -437.379671283 Eh
Zero-point correction 0.118684 Eh
Thermal correction to Energy 0.127851 Eh
Thermal correction to Enthalpy 0.128795 Eh
Thermal correction to Gibbs Free Energy 0.083463 Eh
Sum of electronic and zero-point Energies -437.260988 Eh
Sum of electronic and thermal Energies -437.251820 Eh
Sum of electronic and thermal Enthalpies -437.250876 Eh
Sum of electronic and thermal Free Energies -437.296209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3460 -1.0658 2.9982 4.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0796 -47.7412 -51.6853 -3.0925 -6.8145 -1.4199

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