GENERAL INFO

Title: 000269946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174034
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: -550.652645166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5061 -0.5943 -0.9403 3.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3994 -57.1194 -67.0240 10.2108 0.2136 -1.2403

JOB |

Energies

Energy Value Units
SCF Done: -550.652661037 Eh
Zero-point correction 0.131110 Eh
Thermal correction to Energy 0.141192 Eh
Thermal correction to Enthalpy 0.142136 Eh
Thermal correction to Gibbs Free Energy 0.095230 Eh
Sum of electronic and zero-point Energies -550.521551 Eh
Sum of electronic and thermal Energies -550.511469 Eh
Sum of electronic and thermal Enthalpies -550.510525 Eh
Sum of electronic and thermal Free Energies -550.557431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4967 -0.7284 -0.8790 3.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9562 -58.1233 -67.0426 10.8363 0.3561 -0.8468

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