GENERAL INFO

Title: 000166580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103564
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: -589.976620596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6165 3.6529 -0.2407 5.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1265 -65.2776 -73.4066 4.7821 -0.7876 -0.6383

JOB |

Energies

Energy Value Units
SCF Done: -589.976605100 Eh
Zero-point correction 0.160375 Eh
Thermal correction to Energy 0.171349 Eh
Thermal correction to Enthalpy 0.172293 Eh
Thermal correction to Gibbs Free Energy 0.123584 Eh
Sum of electronic and zero-point Energies -589.816230 Eh
Sum of electronic and thermal Energies -589.805256 Eh
Sum of electronic and thermal Enthalpies -589.804312 Eh
Sum of electronic and thermal Free Energies -589.853021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6919 3.5847 0.0089 5.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4852 -65.1540 -73.4707 4.6306 0.0452 -0.0047

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