GENERAL INFO

Title: 000008494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8661
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: -588.665929270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0095 5.6517 -0.0025 6.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9982 -71.0356 -68.9901 -2.8288 -0.0064 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -588.665930103 Eh
Zero-point correction 0.136291 Eh
Thermal correction to Energy 0.146964 Eh
Thermal correction to Enthalpy 0.147908 Eh
Thermal correction to Gibbs Free Energy 0.098842 Eh
Sum of electronic and zero-point Energies -588.529639 Eh
Sum of electronic and thermal Energies -588.518966 Eh
Sum of electronic and thermal Enthalpies -588.518022 Eh
Sum of electronic and thermal Free Energies -588.567089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0411 5.6292 -0.0010 6.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1588 -70.8541 -68.9901 -2.7990 -0.0058 0.0020

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