GENERAL INFO

Title: 000095457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -476.970768843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0042 2.8219 -1.8407 3.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8226 -52.7522 -54.5221 -4.8094 0.3780 0.3722

JOB |

Energies

Energy Value Units
SCF Done: -476.970768716 Eh
Zero-point correction 0.164547 Eh
Thermal correction to Energy 0.175464 Eh
Thermal correction to Enthalpy 0.176408 Eh
Thermal correction to Gibbs Free Energy 0.127048 Eh
Sum of electronic and zero-point Energies -476.806222 Eh
Sum of electronic and thermal Energies -476.795305 Eh
Sum of electronic and thermal Enthalpies -476.794361 Eh
Sum of electronic and thermal Free Energies -476.843721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8601 3.3741 -0.4854 3.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2910 -53.9974 -53.9489 -5.4894 -2.2744 0.2483

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