GENERAL INFO

Title: 000252574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO4
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: -743.611699379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0538 -4.5935 -4.4475 7.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8115 -87.6603 -89.6255 -7.1927 -7.6078 0.3392

JOB |

Energies

Energy Value Units
SCF Done: -743.611681605 Eh
Zero-point correction 0.219160 Eh
Thermal correction to Energy 0.234588 Eh
Thermal correction to Enthalpy 0.235532 Eh
Thermal correction to Gibbs Free Energy 0.174730 Eh
Sum of electronic and zero-point Energies -743.392521 Eh
Sum of electronic and thermal Energies -743.377094 Eh
Sum of electronic and thermal Enthalpies -743.376150 Eh
Sum of electronic and thermal Free Energies -743.436952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9781 6.4252 -0.4554 7.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0274 -89.5376 -88.9447 -11.9152 1.0830 -0.3373

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