GENERAL INFO

Title: 000095538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -437.630163293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9937 1.5117 -0.5577 5.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0729 -47.9710 -47.5033 -1.4553 3.1153 -4.3322

JOB |

Energies

Energy Value Units
SCF Done: -437.630151168 Eh
Zero-point correction 0.135361 Eh
Thermal correction to Energy 0.144826 Eh
Thermal correction to Enthalpy 0.145770 Eh
Thermal correction to Gibbs Free Energy 0.100113 Eh
Sum of electronic and zero-point Energies -437.494790 Eh
Sum of electronic and thermal Energies -437.485326 Eh
Sum of electronic and thermal Enthalpies -437.484381 Eh
Sum of electronic and thermal Free Energies -437.530038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9466 -1.6760 0.5067 5.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5799 -43.7397 -52.1015 -3.7795 -1.2140 0.6548

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