GENERAL INFO

Title: 000149614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 2 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: -532.158442782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9798 -4.8088 3.2535 5.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9369 -54.0992 -64.8720 -2.3610 1.2957 2.5969

JOB |

Energies

Energy Value Units
SCF Done: -532.158428962 Eh
Zero-point correction 0.178804 Eh
Thermal correction to Energy 0.191259 Eh
Thermal correction to Enthalpy 0.192203 Eh
Thermal correction to Gibbs Free Energy 0.138451 Eh
Sum of electronic and zero-point Energies -531.979625 Eh
Sum of electronic and thermal Energies -531.967170 Eh
Sum of electronic and thermal Enthalpies -531.966226 Eh
Sum of electronic and thermal Free Energies -532.019978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0007 -5.4456 -2.0034 5.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0056 -63.7239 -55.6987 -2.8448 0.2932 3.6202

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