GENERAL INFO

Title: 000114915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90032
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: -476.952882782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1082 -0.3948 1.7058 1.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2854 -52.3363 -55.7379 5.2910 1.5734 -0.3988

JOB |

Energies

Energy Value Units
SCF Done: -476.952870566 Eh
Zero-point correction 0.164129 Eh
Thermal correction to Energy 0.175314 Eh
Thermal correction to Enthalpy 0.176258 Eh
Thermal correction to Gibbs Free Energy 0.126036 Eh
Sum of electronic and zero-point Energies -476.788742 Eh
Sum of electronic and thermal Energies -476.777557 Eh
Sum of electronic and thermal Enthalpies -476.776613 Eh
Sum of electronic and thermal Free Energies -476.826835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1423 0.2941 1.7234 1.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9531 -52.7693 -55.6015 5.2712 -1.4435 0.5933

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