GENERAL INFO

Title: 000285294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NO5
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: -738.920092039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8701 1.7773 -1.2092 7.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7187 -89.1107 -79.5120 3.4957 -1.9735 0.8659

JOB |

Energies

Energy Value Units
SCF Done: -738.920101223 Eh
Zero-point correction 0.143053 Eh
Thermal correction to Energy 0.155483 Eh
Thermal correction to Enthalpy 0.156428 Eh
Thermal correction to Gibbs Free Energy 0.103814 Eh
Sum of electronic and zero-point Energies -738.777048 Eh
Sum of electronic and thermal Energies -738.764618 Eh
Sum of electronic and thermal Enthalpies -738.763674 Eh
Sum of electronic and thermal Free Energies -738.816287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9155 1.9952 -0.1371 7.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3828 -88.9458 -80.0281 -3.8985 -1.5912 -0.7698

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