GENERAL INFO

Title: 000082690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -436.543792053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1965 -2.7741 2.6352 4.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1615 -42.5478 -47.4988 0.7603 0.3189 -0.1175

JOB |

Energies

Energy Value Units
SCF Done: -436.543815422 Eh
Zero-point correction 0.114263 Eh
Thermal correction to Energy 0.122902 Eh
Thermal correction to Enthalpy 0.123847 Eh
Thermal correction to Gibbs Free Energy 0.080187 Eh
Sum of electronic and zero-point Energies -436.429552 Eh
Sum of electronic and thermal Energies -436.420913 Eh
Sum of electronic and thermal Enthalpies -436.419969 Eh
Sum of electronic and thermal Free Energies -436.463629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2967 -2.9043 2.3985 4.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0820 -42.5930 -47.8466 1.6214 0.9928 0.4906

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