GENERAL INFO

Title: 000298437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7NO5
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: -700.899089992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9513 -0.7074 0.3949 5.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0869 -67.4725 -72.5371 4.1371 1.6771 -0.3923

JOB |

Energies

Energy Value Units
SCF Done: -700.899091609 Eh
Zero-point correction 0.137504 Eh
Thermal correction to Energy 0.150321 Eh
Thermal correction to Enthalpy 0.151266 Eh
Thermal correction to Gibbs Free Energy 0.097108 Eh
Sum of electronic and zero-point Energies -700.761588 Eh
Sum of electronic and thermal Energies -700.748770 Eh
Sum of electronic and thermal Enthalpies -700.747826 Eh
Sum of electronic and thermal Free Energies -700.801984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9544 -0.7894 0.0059 5.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5351 -67.3696 -72.4016 -3.6250 0.0051 0.0435

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