GENERAL INFO

Title: 000010985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6223
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: -476.851823847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1595 0.1865 -0.0419 4.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5448 -58.0625 -53.1274 -1.3805 -0.0061 -0.6729

JOB |

Energies

Energy Value Units
SCF Done: -476.851877421 Eh
Zero-point correction 0.163060 Eh
Thermal correction to Energy 0.173740 Eh
Thermal correction to Enthalpy 0.174684 Eh
Thermal correction to Gibbs Free Energy 0.125851 Eh
Sum of electronic and zero-point Energies -476.688817 Eh
Sum of electronic and thermal Energies -476.678138 Eh
Sum of electronic and thermal Enthalpies -476.677194 Eh
Sum of electronic and thermal Free Energies -476.726027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1628 0.0989 -0.0111 4.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0363 -58.1017 -53.0351 -1.3257 0.0040 -0.0745

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