GENERAL INFO

Title: 000013553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 3
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: -476.854615644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6784 0.9777 -0.0047 3.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0297 -57.5241 -53.0751 -0.2978 0.0314 -0.0332

JOB |

Energies

Energy Value Units
SCF Done: -476.854615670 Eh
Zero-point correction 0.161677 Eh
Thermal correction to Energy 0.172454 Eh
Thermal correction to Enthalpy 0.173399 Eh
Thermal correction to Gibbs Free Energy 0.125293 Eh
Sum of electronic and zero-point Energies -476.692939 Eh
Sum of electronic and thermal Energies -476.682161 Eh
Sum of electronic and thermal Enthalpies -476.681217 Eh
Sum of electronic and thermal Free Energies -476.729323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6782 0.9785 -0.0006 3.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5697 -57.5163 -53.0747 0.3549 -0.0004 -0.0011

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