GENERAL INFO

Title: 000286506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO5
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: -893.683423726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6239 1.5542 0.0705 3.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3370 -99.5939 -105.9169 3.3176 0.5139 0.2064

JOB |

Energies

Energy Value Units
SCF Done: -893.683423154 Eh
Zero-point correction 0.212819 Eh
Thermal correction to Energy 0.229853 Eh
Thermal correction to Enthalpy 0.230797 Eh
Thermal correction to Gibbs Free Energy 0.166071 Eh
Sum of electronic and zero-point Energies -893.470604 Eh
Sum of electronic and thermal Energies -893.453571 Eh
Sum of electronic and thermal Enthalpies -893.452626 Eh
Sum of electronic and thermal Free Energies -893.517352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6463 1.5026 0.0068 3.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8259 -99.9225 -105.9295 -2.8681 0.0246 0.0292

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