GENERAL INFO

Title: 000164627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -588.704325794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8948 1.7851 -2.2821 11.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1408 -62.8385 -69.8031 0.2067 -2.9846 2.9338

JOB |

Energies

Energy Value Units
SCF Done: -588.704328497 Eh
Zero-point correction 0.137716 Eh
Thermal correction to Energy 0.148054 Eh
Thermal correction to Enthalpy 0.148998 Eh
Thermal correction to Gibbs Free Energy 0.101488 Eh
Sum of electronic and zero-point Energies -588.566612 Eh
Sum of electronic and thermal Energies -588.556275 Eh
Sum of electronic and thermal Enthalpies -588.555330 Eh
Sum of electronic and thermal Free Energies -588.602841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8912 -2.4363 1.5938 11.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2001 -63.4542 -69.3802 0.1664 3.1536 3.4782

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