GENERAL INFO

Title: 000098153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -531.081767162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3656 -1.5889 -0.2511 2.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4236 -62.6427 -61.6441 -7.6283 -1.8790 2.9164

JOB |

Energies

Energy Value Units
SCF Done: -531.081762066 Eh
Zero-point correction 0.158680 Eh
Thermal correction to Energy 0.170205 Eh
Thermal correction to Enthalpy 0.171150 Eh
Thermal correction to Gibbs Free Energy 0.120704 Eh
Sum of electronic and zero-point Energies -530.923082 Eh
Sum of electronic and thermal Energies -530.911557 Eh
Sum of electronic and thermal Enthalpies -530.910612 Eh
Sum of electronic and thermal Free Energies -530.961059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3059 -1.6717 -0.2702 2.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8958 -63.5639 -61.3891 -7.1559 -2.2032 2.9691

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