GENERAL INFO

Title: 000006442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3639
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: -437.631620343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1946 4.5157 0.5737 5.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7566 -50.9737 -48.1060 0.4152 -2.5720 -1.2136

JOB |

Energies

Energy Value Units
SCF Done: -437.631645626 Eh
Zero-point correction 0.134959 Eh
Thermal correction to Energy 0.144333 Eh
Thermal correction to Enthalpy 0.145277 Eh
Thermal correction to Gibbs Free Energy 0.100971 Eh
Sum of electronic and zero-point Energies -437.496687 Eh
Sum of electronic and thermal Energies -437.487312 Eh
Sum of electronic and thermal Enthalpies -437.486368 Eh
Sum of electronic and thermal Free Energies -437.530674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3414 4.4040 0.6077 5.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6787 -51.0594 -48.6842 1.0166 -2.5488 -1.4371

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