GENERAL INFO

Title: 000013567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9936
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: -437.601643916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9383 -0.8652 -0.0114 4.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5155 -51.7242 -46.0599 0.5113 0.0435 0.0128

JOB |

Energies

Energy Value Units
SCF Done: -437.601643864 Eh
Zero-point correction 0.135324 Eh
Thermal correction to Energy 0.144723 Eh
Thermal correction to Enthalpy 0.145667 Eh
Thermal correction to Gibbs Free Energy 0.099899 Eh
Sum of electronic and zero-point Energies -437.466319 Eh
Sum of electronic and thermal Energies -437.456921 Eh
Sum of electronic and thermal Enthalpies -437.455976 Eh
Sum of electronic and thermal Free Energies -437.501745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9338 0.8852 0.0016 4.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1974 -51.7279 -46.0597 -0.5990 -0.0028 0.0012

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