GENERAL INFO

Title: 000178514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104540
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: -476.889956092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2671 -0.2108 -2.0902 3.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5893 -58.1027 -55.1823 -7.5335 1.1674 3.5514

JOB |

Energies

Energy Value Units
SCF Done: -476.889959857 Eh
Zero-point correction 0.163849 Eh
Thermal correction to Energy 0.174307 Eh
Thermal correction to Enthalpy 0.175251 Eh
Thermal correction to Gibbs Free Energy 0.127829 Eh
Sum of electronic and zero-point Energies -476.726111 Eh
Sum of electronic and thermal Energies -476.715653 Eh
Sum of electronic and thermal Enthalpies -476.714709 Eh
Sum of electronic and thermal Free Energies -476.762131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3044 0.5195 -1.9932 3.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0338 -59.8051 -55.4117 -7.5582 -0.8725 -3.7767

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