GENERAL INFO

Title: 000091333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59141
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: -476.952834189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2775 -4.3493 0.0135 7.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9410 -54.8123 -52.1660 -2.1788 7.3860 -0.4832

JOB |

Energies

Energy Value Units
SCF Done: -476.952844758 Eh
Zero-point correction 0.165406 Eh
Thermal correction to Energy 0.175725 Eh
Thermal correction to Enthalpy 0.176670 Eh
Thermal correction to Gibbs Free Energy 0.128918 Eh
Sum of electronic and zero-point Energies -476.787439 Eh
Sum of electronic and thermal Energies -476.777119 Eh
Sum of electronic and thermal Enthalpies -476.776175 Eh
Sum of electronic and thermal Free Energies -476.823927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3507 -4.2294 0.3199 7.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7161 -55.5501 -50.7890 -0.9522 6.5277 -0.0846

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