GENERAL INFO

Title: 000114772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90064
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: -591.125662949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4837 3.3753 1.2706 3.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9583 -62.6550 -76.2553 3.2091 -9.4134 0.4315

JOB |

Energies

Energy Value Units
SCF Done: -591.125651148 Eh
Zero-point correction 0.181687 Eh
Thermal correction to Energy 0.194291 Eh
Thermal correction to Enthalpy 0.195236 Eh
Thermal correction to Gibbs Free Energy 0.142929 Eh
Sum of electronic and zero-point Energies -590.943965 Eh
Sum of electronic and thermal Energies -590.931360 Eh
Sum of electronic and thermal Enthalpies -590.930416 Eh
Sum of electronic and thermal Free Energies -590.982722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4660 3.3850 1.2513 3.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5723 -62.8732 -76.5917 3.3814 -9.1832 0.5579

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