GENERAL INFO

Title: 000069986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -511.389631528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4709 -4.1149 0.2049 5.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7775 -60.5836 -58.5197 -8.0662 -0.0346 0.3552

JOB |

Energies

Energy Value Units
SCF Done: -511.389644845 Eh
Zero-point correction 0.103891 Eh
Thermal correction to Energy 0.112107 Eh
Thermal correction to Enthalpy 0.113051 Eh
Thermal correction to Gibbs Free Energy 0.069603 Eh
Sum of electronic and zero-point Energies -511.285754 Eh
Sum of electronic and thermal Energies -511.277538 Eh
Sum of electronic and thermal Enthalpies -511.276594 Eh
Sum of electronic and thermal Free Energies -511.320042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2178 -4.3206 -0.0001 5.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4355 -61.4439 -58.5064 -6.8068 -0.0188 -0.0332

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