GENERAL INFO

Title: 000124434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -629.407365832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6041 0.0033 0.1537 1.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4102 -73.1879 -70.0563 -4.1790 -0.4447 -0.0216

JOB |

Energies

Energy Value Units
SCF Done: -629.407343111 Eh
Zero-point correction 0.205907 Eh
Thermal correction to Energy 0.217220 Eh
Thermal correction to Enthalpy 0.218164 Eh
Thermal correction to Gibbs Free Energy 0.170226 Eh
Sum of electronic and zero-point Energies -629.201436 Eh
Sum of electronic and thermal Energies -629.190124 Eh
Sum of electronic and thermal Enthalpies -629.189179 Eh
Sum of electronic and thermal Free Energies -629.237117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5928 -0.1527 -0.1892 1.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0197 -72.3996 -70.0727 4.2093 -0.5714 0.1755

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