GENERAL INFO

Title: 000095101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61246
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: -437.632490195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1209 -1.3049 1.4022 5.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6367 -52.8674 -43.0302 -0.3848 4.0284 -0.2823

JOB |

Energies

Energy Value Units
SCF Done: -437.632491125 Eh
Zero-point correction 0.134524 Eh
Thermal correction to Energy 0.143949 Eh
Thermal correction to Enthalpy 0.144893 Eh
Thermal correction to Gibbs Free Energy 0.100046 Eh
Sum of electronic and zero-point Energies -437.497967 Eh
Sum of electronic and thermal Energies -437.488542 Eh
Sum of electronic and thermal Enthalpies -437.487598 Eh
Sum of electronic and thermal Free Energies -437.532445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1880 0.4701 -1.6600 5.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4007 -52.0970 -43.7384 -0.8609 -4.0275 2.5916

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