GENERAL INFO

Title: 000285221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9NO3
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: -437.725536310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6601 0.5196 1.7919 3.2492

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1597 -47.2934 -49.0437 -9.7978 -5.1730 0.3876

JOB |

Energies

Energy Value Units
SCF Done: -437.725550245 Eh
Zero-point correction 0.137403 Eh
Thermal correction to Energy 0.146974 Eh
Thermal correction to Enthalpy 0.147918 Eh
Thermal correction to Gibbs Free Energy 0.101815 Eh
Sum of electronic and zero-point Energies -437.588148 Eh
Sum of electronic and thermal Energies -437.578577 Eh
Sum of electronic and thermal Enthalpies -437.577633 Eh
Sum of electronic and thermal Free Energies -437.623735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6736 -1.4966 1.0810 3.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7214 -48.0560 -48.5355 -10.6714 -1.6006 0.8056

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