GENERAL INFO

Title: 000168158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 O 4
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: -550.942590899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2819 0.3498 -0.7480 1.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2856 -51.5327 -63.2732 -4.3558 -8.4517 -2.3112

JOB |

Energies

Energy Value Units
SCF Done: -550.942584898 Eh
Zero-point correction 0.146326 Eh
Thermal correction to Energy 0.157437 Eh
Thermal correction to Enthalpy 0.158382 Eh
Thermal correction to Gibbs Free Energy 0.107904 Eh
Sum of electronic and zero-point Energies -550.796259 Eh
Sum of electronic and thermal Energies -550.785147 Eh
Sum of electronic and thermal Enthalpies -550.784203 Eh
Sum of electronic and thermal Free Energies -550.834681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3256 -0.2751 0.7010 1.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0078 -51.2077 -63.8485 4.0376 8.2460 -2.4240

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