GENERAL INFO

Title: 000193386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -591.126505675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6106 -2.0962 -0.8395 3.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8788 -61.7855 -76.3523 2.5615 -9.4974 0.0992

JOB |

Energies

Energy Value Units
SCF Done: -591.126513195 Eh
Zero-point correction 0.181902 Eh
Thermal correction to Energy 0.194421 Eh
Thermal correction to Enthalpy 0.195365 Eh
Thermal correction to Gibbs Free Energy 0.143682 Eh
Sum of electronic and zero-point Energies -590.944612 Eh
Sum of electronic and thermal Energies -590.932092 Eh
Sum of electronic and thermal Enthalpies -590.931148 Eh
Sum of electronic and thermal Free Energies -590.982832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6436 -2.0938 -0.7372 3.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0856 -61.8720 -76.6792 2.0186 -9.2939 -0.6977

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