GENERAL INFO

Title: 000135127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -589.942117315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0010 2.2979 0.1228 4.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8316 -55.2679 -73.6347 7.7955 0.0279 -0.0795

JOB |

Energies

Energy Value Units
SCF Done: -589.942112828 Eh
Zero-point correction 0.158899 Eh
Thermal correction to Energy 0.171029 Eh
Thermal correction to Enthalpy 0.171973 Eh
Thermal correction to Gibbs Free Energy 0.120092 Eh
Sum of electronic and zero-point Energies -589.783214 Eh
Sum of electronic and thermal Energies -589.771084 Eh
Sum of electronic and thermal Enthalpies -589.770140 Eh
Sum of electronic and thermal Free Energies -589.822021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9428 -2.3993 0.0091 4.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8734 -55.7741 -73.6237 7.7196 -0.0406 0.0743

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