GENERAL INFO

Title: 000148233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80357
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: -550.640917795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3757 2.1775 0.2967 2.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7314 -61.2079 -65.3764 4.7515 2.6074 -3.9911

JOB |

Energies

Energy Value Units
SCF Done: -550.640912191 Eh
Zero-point correction 0.131205 Eh
Thermal correction to Energy 0.141505 Eh
Thermal correction to Enthalpy 0.142449 Eh
Thermal correction to Gibbs Free Energy 0.093995 Eh
Sum of electronic and zero-point Energies -550.509707 Eh
Sum of electronic and thermal Energies -550.499407 Eh
Sum of electronic and thermal Enthalpies -550.498463 Eh
Sum of electronic and thermal Free Energies -550.546918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5425 -1.8975 1.0373 2.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6176 -58.7598 -66.5489 3.4263 -5.2219 0.8322

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