GENERAL INFO

Title: 000170688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 O 4
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: -512.685877702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6855 0.8121 0.4016 3.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9427 -53.9588 -54.4365 -1.6068 -0.0416 0.8072

JOB |

Energies

Energy Value Units
SCF Done: -512.685899588 Eh
Zero-point correction 0.136021 Eh
Thermal correction to Energy 0.146903 Eh
Thermal correction to Enthalpy 0.147847 Eh
Thermal correction to Gibbs Free Energy 0.099791 Eh
Sum of electronic and zero-point Energies -512.549878 Eh
Sum of electronic and thermal Energies -512.538996 Eh
Sum of electronic and thermal Enthalpies -512.538052 Eh
Sum of electronic and thermal Free Energies -512.586109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5081 -0.3381 1.4079 3.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0028 -55.2643 -53.1195 -0.6632 -1.0883 -0.0149

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