GENERAL INFO

Title: 000095280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61103
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: -588.652974296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7243 3.2957 -0.0689 3.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4392 -67.7896 -71.1998 -18.1969 -0.0667 0.5623

JOB |

Energies

Energy Value Units
SCF Done: -588.652973582 Eh
Zero-point correction 0.136137 Eh
Thermal correction to Energy 0.145553 Eh
Thermal correction to Enthalpy 0.146497 Eh
Thermal correction to Gibbs Free Energy 0.101016 Eh
Sum of electronic and zero-point Energies -588.516836 Eh
Sum of electronic and thermal Energies -588.507421 Eh
Sum of electronic and thermal Enthalpies -588.506476 Eh
Sum of electronic and thermal Free Energies -588.551958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6711 3.3237 0.0093 3.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7628 -68.1739 -71.1958 17.9731 0.0066 0.0035

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