GENERAL INFO

Title: 000191052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116331
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: -591.146631474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9275 0.5514 0.7271 5.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8658 -78.4711 -72.0977 -4.1137 1.2774 -0.2930

JOB |

Energies

Energy Value Units
SCF Done: -591.146657767 Eh
Zero-point correction 0.183543 Eh
Thermal correction to Energy 0.194763 Eh
Thermal correction to Enthalpy 0.195707 Eh
Thermal correction to Gibbs Free Energy 0.146976 Eh
Sum of electronic and zero-point Energies -590.963115 Eh
Sum of electronic and thermal Energies -590.951895 Eh
Sum of electronic and thermal Enthalpies -590.950951 Eh
Sum of electronic and thermal Free Energies -590.999682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6886 -1.7492 0.7395 5.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8563 -78.4485 -72.3486 3.5222 -0.3980 1.0038

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