GENERAL INFO

Title: 000226729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO6
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: -892.738888727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7993 0.3749 1.0958 2.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7392 -97.1615 -99.4680 -19.4185 -0.3911 -3.0831

JOB |

Energies

Energy Value Units
SCF Done: -892.738847787 Eh
Zero-point correction 0.204452 Eh
Thermal correction to Energy 0.222117 Eh
Thermal correction to Enthalpy 0.223062 Eh
Thermal correction to Gibbs Free Energy 0.156580 Eh
Sum of electronic and zero-point Energies -892.534395 Eh
Sum of electronic and thermal Energies -892.516730 Eh
Sum of electronic and thermal Enthalpies -892.515786 Eh
Sum of electronic and thermal Free Energies -892.582268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7319 -0.5334 -1.1372 2.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4127 -101.1192 -99.7677 17.0526 0.4354 -3.4107

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