GENERAL INFO

Title: 000008832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8460
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: -532.233849683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 2.2420 -1.6619 2.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9630 -59.0194 -62.8951 0.0220 -0.0298 -5.2061

JOB |

Energies

Energy Value Units
SCF Done: -532.233841255 Eh
Zero-point correction 0.180926 Eh
Thermal correction to Energy 0.193396 Eh
Thermal correction to Enthalpy 0.194340 Eh
Thermal correction to Gibbs Free Energy 0.140612 Eh
Sum of electronic and zero-point Energies -532.052915 Eh
Sum of electronic and thermal Energies -532.040446 Eh
Sum of electronic and thermal Enthalpies -532.039501 Eh
Sum of electronic and thermal Free Energies -532.093229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -2.0767 -1.8642 2.7906

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9614 -60.2787 -61.9931 0.0000 0.0002 5.3044

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