GENERAL INFO

Title: 000236636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7NO3
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: -550.644785624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1098 -1.4734 0.0002 3.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4016 -58.9900 -64.3295 8.9263 -0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -550.644781940 Eh
Zero-point correction 0.131781 Eh
Thermal correction to Energy 0.141684 Eh
Thermal correction to Enthalpy 0.142628 Eh
Thermal correction to Gibbs Free Energy 0.095820 Eh
Sum of electronic and zero-point Energies -550.513001 Eh
Sum of electronic and thermal Energies -550.503098 Eh
Sum of electronic and thermal Enthalpies -550.502154 Eh
Sum of electronic and thermal Free Energies -550.548962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1342 -1.4209 -0.0003 3.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6338 -59.3728 -64.3295 -8.9218 0.0021 0.0001

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