GENERAL INFO

Title: 000237658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO7
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: -931.015445961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9526 2.6242 1.1238 3.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0016 -83.8825 -99.6652 3.6393 -4.3042 0.0117

JOB |

Energies

Energy Value Units
SCF Done: -931.015431449 Eh
Zero-point correction 0.223823 Eh
Thermal correction to Energy 0.242513 Eh
Thermal correction to Enthalpy 0.243457 Eh
Thermal correction to Gibbs Free Energy 0.175637 Eh
Sum of electronic and zero-point Energies -930.791609 Eh
Sum of electronic and thermal Energies -930.772919 Eh
Sum of electronic and thermal Enthalpies -930.771975 Eh
Sum of electronic and thermal Free Energies -930.839795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4208 2.0130 1.7275 3.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8330 -88.5230 -98.5921 10.0641 -2.2958 4.1707

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