GENERAL INFO

Title: 000269025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO3
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: -514.986051768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6501 -2.6348 -0.5261 2.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1638 -62.4752 -61.9775 -2.4681 -1.4519 -0.0522

JOB |

Energies

Energy Value Units
SCF Done: -514.986065321 Eh
Zero-point correction 0.171848 Eh
Thermal correction to Energy 0.181542 Eh
Thermal correction to Enthalpy 0.182486 Eh
Thermal correction to Gibbs Free Energy 0.137128 Eh
Sum of electronic and zero-point Energies -514.814217 Eh
Sum of electronic and thermal Energies -514.804523 Eh
Sum of electronic and thermal Enthalpies -514.803579 Eh
Sum of electronic and thermal Free Energies -514.848937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6877 -2.6482 -0.3949 2.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2383 -62.1881 -62.0260 -2.7427 -1.1929 -0.0874

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