GENERAL INFO

Title: 000097266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63678
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: -550.703016310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2873 2.0646 -1.3153 4.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6347 -62.5157 -70.0480 2.5775 -6.4149 -1.4836

JOB |

Energies

Energy Value Units
SCF Done: -550.703015496 Eh
Zero-point correction 0.131592 Eh
Thermal correction to Energy 0.141694 Eh
Thermal correction to Enthalpy 0.142638 Eh
Thermal correction to Gibbs Free Energy 0.095339 Eh
Sum of electronic and zero-point Energies -550.571423 Eh
Sum of electronic and thermal Energies -550.561322 Eh
Sum of electronic and thermal Enthalpies -550.560378 Eh
Sum of electronic and thermal Free Energies -550.607676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4374 -2.0343 -0.9197 4.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4818 -61.7810 -70.2677 5.1149 5.3471 0.4638

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