GENERAL INFO

Title: 000000219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5223
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: -436.522079180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1357 1.4023 3.1175 3.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0478 -44.3113 -48.9417 3.5999 -0.7134 -1.0676

JOB |

Energies

Energy Value Units
SCF Done: -436.522086801 Eh
Zero-point correction 0.112777 Eh
Thermal correction to Energy 0.122132 Eh
Thermal correction to Enthalpy 0.123077 Eh
Thermal correction to Gibbs Free Energy 0.077759 Eh
Sum of electronic and zero-point Energies -436.409310 Eh
Sum of electronic and thermal Energies -436.399954 Eh
Sum of electronic and thermal Enthalpies -436.399010 Eh
Sum of electronic and thermal Free Energies -436.444328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4466 1.3970 -3.0906 3.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4441 -44.8729 -48.8875 -3.5778 -1.0492 1.0644

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