GENERAL INFO

Title: 000173381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -818.705897538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3981 1.4766 2.6040 3.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2934 -91.1782 -103.6266 3.3823 -0.3169 -0.0542

JOB |

Energies

Energy Value Units
SCF Done: -818.705833371 Eh
Zero-point correction 0.222528 Eh
Thermal correction to Energy 0.238886 Eh
Thermal correction to Enthalpy 0.239830 Eh
Thermal correction to Gibbs Free Energy 0.177210 Eh
Sum of electronic and zero-point Energies -818.483306 Eh
Sum of electronic and thermal Energies -818.466947 Eh
Sum of electronic and thermal Enthalpies -818.466003 Eh
Sum of electronic and thermal Free Energies -818.528624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0768 -0.1915 2.5635 3.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7239 -87.2070 -102.8439 4.5127 -1.2092 -2.9197

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