GENERAL INFO

Title: 000288657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183957
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: -738.948757208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6275 3.0460 0.5587 6.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6475 -88.4122 -83.5609 3.3980 -5.9670 4.5394

JOB |

Energies

Energy Value Units
SCF Done: -738.948778107 Eh
Zero-point correction 0.144576 Eh
Thermal correction to Energy 0.157346 Eh
Thermal correction to Enthalpy 0.158290 Eh
Thermal correction to Gibbs Free Energy 0.104550 Eh
Sum of electronic and zero-point Energies -738.804202 Eh
Sum of electronic and thermal Energies -738.791432 Eh
Sum of electronic and thermal Enthalpies -738.790488 Eh
Sum of electronic and thermal Free Energies -738.844228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6093 -2.9811 -0.9512 6.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6388 -89.4841 -83.1702 -3.4306 5.4898 3.9102

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