GENERAL INFO

Title: 000151207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94537
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: -476.952169779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0582 -1.7299 -1.1327 3.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6372 -54.4305 -53.2047 6.7114 -2.6351 -3.5372

JOB |

Energies

Energy Value Units
SCF Done: -476.952132834 Eh
Zero-point correction 0.163219 Eh
Thermal correction to Energy 0.174404 Eh
Thermal correction to Enthalpy 0.175348 Eh
Thermal correction to Gibbs Free Energy 0.126306 Eh
Sum of electronic and zero-point Energies -476.788914 Eh
Sum of electronic and thermal Energies -476.777729 Eh
Sum of electronic and thermal Enthalpies -476.776785 Eh
Sum of electronic and thermal Free Energies -476.825827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1955 1.4514 1.1455 3.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6992 -53.2028 -53.7128 -7.2013 1.8459 -3.7168

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