GENERAL INFO

Title: 000220398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133470
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: -738.931162780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2270 0.8969 -0.6672 7.3130

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7929 -92.9216 -80.1393 4.3786 -2.3605 2.3346

JOB |

Energies

Energy Value Units
SCF Done: -738.931169343 Eh
Zero-point correction 0.143940 Eh
Thermal correction to Energy 0.156898 Eh
Thermal correction to Enthalpy 0.157842 Eh
Thermal correction to Gibbs Free Energy 0.103982 Eh
Sum of electronic and zero-point Energies -738.787229 Eh
Sum of electronic and thermal Energies -738.774272 Eh
Sum of electronic and thermal Enthalpies -738.773328 Eh
Sum of electronic and thermal Free Energies -738.827187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3111 0.0410 -0.1643 7.3130

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3812 -94.1243 -80.0812 -2.5278 -1.1865 -1.3784

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