GENERAL INFO

Title: 000069865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49579
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: -588.697314545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9645 0.3727 -1.1350 2.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4193 -65.2813 -71.3619 1.7240 -0.7718 -1.3571

JOB |

Energies

Energy Value Units
SCF Done: -588.697298695 Eh
Zero-point correction 0.138509 Eh
Thermal correction to Energy 0.148086 Eh
Thermal correction to Enthalpy 0.149030 Eh
Thermal correction to Gibbs Free Energy 0.103711 Eh
Sum of electronic and zero-point Energies -588.558790 Eh
Sum of electronic and thermal Energies -588.549213 Eh
Sum of electronic and thermal Enthalpies -588.548269 Eh
Sum of electronic and thermal Free Energies -588.593587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0150 -0.3625 1.0464 2.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4239 -65.0383 -71.2893 -1.5075 0.5489 -1.1970

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