GENERAL INFO

Title: 000004649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -550.735294283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7820 2.4779 0.1827 4.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8474 -64.4683 -67.5945 4.5258 -0.3832 -0.0841

JOB |

Energies

Energy Value Units
SCF Done: -550.735290937 Eh
Zero-point correction 0.133214 Eh
Thermal correction to Energy 0.142677 Eh
Thermal correction to Enthalpy 0.143621 Eh
Thermal correction to Gibbs Free Energy 0.098913 Eh
Sum of electronic and zero-point Energies -550.602077 Eh
Sum of electronic and thermal Energies -550.592614 Eh
Sum of electronic and thermal Enthalpies -550.591670 Eh
Sum of electronic and thermal Free Energies -550.636378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7647 -2.5108 0.0047 4.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5745 -64.5082 -67.5951 -4.2448 0.0268 0.0002

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