GENERAL INFO

Title: 000007442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4409
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: -550.616411455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0195 -2.0499 -0.0012 6.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2912 -54.6491 -64.7451 -3.9991 0.0050 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -550.616412328 Eh
Zero-point correction 0.130985 Eh
Thermal correction to Energy 0.140900 Eh
Thermal correction to Enthalpy 0.141844 Eh
Thermal correction to Gibbs Free Energy 0.095396 Eh
Sum of electronic and zero-point Energies -550.485427 Eh
Sum of electronic and thermal Energies -550.475512 Eh
Sum of electronic and thermal Enthalpies -550.474568 Eh
Sum of electronic and thermal Free Energies -550.521016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9734 -2.1806 0.0012 6.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7115 -54.3884 -64.7454 3.6304 0.0048 0.0014

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