GENERAL INFO

Title: 000233310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7NO4
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: -587.833532930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1581 0.1413 -0.8869 2.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8249 -75.8580 -65.3666 -7.1858 1.6885 -3.9724

JOB |

Energies

Energy Value Units
SCF Done: -587.833528253 Eh
Zero-point correction 0.131318 Eh
Thermal correction to Energy 0.141487 Eh
Thermal correction to Enthalpy 0.142431 Eh
Thermal correction to Gibbs Free Energy 0.093860 Eh
Sum of electronic and zero-point Energies -587.702210 Eh
Sum of electronic and thermal Energies -587.692041 Eh
Sum of electronic and thermal Enthalpies -587.691097 Eh
Sum of electronic and thermal Free Energies -587.739669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1850 -0.0248 -0.8300 2.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4601 -76.4646 -64.2826 -7.3563 -3.1923 1.0207

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