GENERAL INFO

Title: 000015375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12487
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: -437.715726545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4489 4.1911 0.0260 4.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9692 -49.9707 -48.2816 5.7722 -0.0568 -0.0168

JOB |

Energies

Energy Value Units
SCF Done: -437.715726880 Eh
Zero-point correction 0.136905 Eh
Thermal correction to Energy 0.146631 Eh
Thermal correction to Enthalpy 0.147575 Eh
Thermal correction to Gibbs Free Energy 0.101018 Eh
Sum of electronic and zero-point Energies -437.578822 Eh
Sum of electronic and thermal Energies -437.569096 Eh
Sum of electronic and thermal Enthalpies -437.568152 Eh
Sum of electronic and thermal Free Energies -437.614709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4401 -4.1921 0.0133 4.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0079 -50.3325 -48.2817 6.0557 0.0578 0.0105

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