GENERAL INFO

Title: 000134085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67962
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: -550.656097486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7236 -5.6864 0.2261 5.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4376 -71.4281 -63.9516 1.0935 3.1038 -1.1496

JOB |

Energies

Energy Value Units
SCF Done: -550.656092157 Eh
Zero-point correction 0.131525 Eh
Thermal correction to Energy 0.140996 Eh
Thermal correction to Enthalpy 0.141940 Eh
Thermal correction to Gibbs Free Energy 0.096051 Eh
Sum of electronic and zero-point Energies -550.524567 Eh
Sum of electronic and thermal Energies -550.515096 Eh
Sum of electronic and thermal Enthalpies -550.514152 Eh
Sum of electronic and thermal Free Energies -550.560041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4699 5.7556 -0.2623 5.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6099 -71.4468 -63.8368 -2.2884 -3.4465 -0.6213

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