GENERAL INFO

Title: 000031337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -587.893728406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9548 0.2855 -1.2358 6.0883

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5344 -71.8487 -58.6598 -2.6251 1.1400 -2.1618

JOB |

Energies

Energy Value Units
SCF Done: -587.893699917 Eh
Zero-point correction 0.143368 Eh
Thermal correction to Energy 0.154911 Eh
Thermal correction to Enthalpy 0.155855 Eh
Thermal correction to Gibbs Free Energy 0.106015 Eh
Sum of electronic and zero-point Energies -587.750332 Eh
Sum of electronic and thermal Energies -587.738789 Eh
Sum of electronic and thermal Enthalpies -587.737845 Eh
Sum of electronic and thermal Free Energies -587.787685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7941 5.2781 -1.1836 6.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4482 -58.5873 -58.7212 -3.4864 1.5173 2.1401

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