GENERAL INFO

Title: 000133503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -702.189207602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9787 1.6632 2.3093 4.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5197 -71.5086 -75.6463 2.7962 1.3377 -7.4232

JOB |

Energies

Energy Value Units
SCF Done: -702.189214129 Eh
Zero-point correction 0.161616 Eh
Thermal correction to Energy 0.174665 Eh
Thermal correction to Enthalpy 0.175609 Eh
Thermal correction to Gibbs Free Energy 0.120120 Eh
Sum of electronic and zero-point Energies -702.027598 Eh
Sum of electronic and thermal Energies -702.014549 Eh
Sum of electronic and thermal Enthalpies -702.013605 Eh
Sum of electronic and thermal Free Energies -702.069094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2326 1.3494 -2.1681 4.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6693 -69.5513 -79.4399 -1.6736 0.3450 7.3007

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