GENERAL INFO

Title: 000186726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -780.692966999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7804 -1.0821 1.7748 2.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4955 -78.1492 -94.4552 4.4229 3.7047 6.9157

JOB |

Energies

Energy Value Units
SCF Done: -780.692993664 Eh
Zero-point correction 0.217566 Eh
Thermal correction to Energy 0.233243 Eh
Thermal correction to Enthalpy 0.234187 Eh
Thermal correction to Gibbs Free Energy 0.172391 Eh
Sum of electronic and zero-point Energies -780.475428 Eh
Sum of electronic and thermal Energies -780.459751 Eh
Sum of electronic and thermal Enthalpies -780.458807 Eh
Sum of electronic and thermal Free Energies -780.520603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8129 0.8837 -1.8681 2.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8735 -77.3283 -96.1209 -5.5870 -2.8507 4.4803

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