GENERAL INFO

Title: 000255930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9NO4
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: -512.871484220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0408 0.7874 1.5967 3.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0645 -55.4865 -55.7452 0.1848 9.4702 -0.9615

JOB |

Energies

Energy Value Units
SCF Done: -512.871441738 Eh
Zero-point correction 0.142597 Eh
Thermal correction to Energy 0.152462 Eh
Thermal correction to Enthalpy 0.153407 Eh
Thermal correction to Gibbs Free Energy 0.107331 Eh
Sum of electronic and zero-point Energies -512.728844 Eh
Sum of electronic and thermal Energies -512.718979 Eh
Sum of electronic and thermal Enthalpies -512.718035 Eh
Sum of electronic and thermal Free Energies -512.764110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5448 -1.8647 1.5699 3.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7050 -54.4392 -54.3561 -9.2569 1.2354 -2.1968

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