GENERAL INFO

Title: 000081374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 O 5
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: -738.959930616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2887 -2.6432 0.4550 5.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1771 -90.4667 -84.8248 1.8949 -1.6998 0.6591

JOB |

Energies

Energy Value Units
SCF Done: -738.959906959 Eh
Zero-point correction 0.143398 Eh
Thermal correction to Energy 0.156675 Eh
Thermal correction to Enthalpy 0.157619 Eh
Thermal correction to Gibbs Free Energy 0.102639 Eh
Sum of electronic and zero-point Energies -738.816509 Eh
Sum of electronic and thermal Energies -738.803232 Eh
Sum of electronic and thermal Enthalpies -738.802288 Eh
Sum of electronic and thermal Free Energies -738.857268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2837 -2.6912 -0.0605 5.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1785 -90.6021 -84.8648 2.0201 -0.2359 0.1551

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