GENERAL INFO

Title: 000148270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 O 5
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: -700.885194606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9214 3.9077 -0.3413 5.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9891 -72.3428 -76.9657 13.4544 8.5857 -1.7493

JOB |

Energies

Energy Value Units
SCF Done: -700.885210089 Eh
Zero-point correction 0.138776 Eh
Thermal correction to Energy 0.150958 Eh
Thermal correction to Enthalpy 0.151902 Eh
Thermal correction to Gibbs Free Energy 0.097242 Eh
Sum of electronic and zero-point Energies -700.746434 Eh
Sum of electronic and thermal Energies -700.734252 Eh
Sum of electronic and thermal Enthalpies -700.733308 Eh
Sum of electronic and thermal Free Energies -700.787968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8512 3.6819 -1.5405 5.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8734 -73.4133 -75.6288 15.6472 3.6849 -2.1013

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