GENERAL INFO

Title: 000097534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62966
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: -476.935532347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7001 1.1173 0.2474 2.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6920 -53.5172 -54.6751 1.2576 0.6919 0.4299

JOB |

Energies

Energy Value Units
SCF Done: -476.935526440 Eh
Zero-point correction 0.161649 Eh
Thermal correction to Energy 0.173038 Eh
Thermal correction to Enthalpy 0.173982 Eh
Thermal correction to Gibbs Free Energy 0.125151 Eh
Sum of electronic and zero-point Energies -476.773877 Eh
Sum of electronic and thermal Energies -476.762489 Eh
Sum of electronic and thermal Enthalpies -476.761544 Eh
Sum of electronic and thermal Free Energies -476.810376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6093 1.3238 -0.1893 2.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3091 -53.9834 -54.6123 -1.5876 0.5864 -0.4625

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