GENERAL INFO

Title: 000008704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8529
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: -531.065112219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -2.3985 0.0006 2.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3071 -58.1338 -54.5841 0.0042 -2.4797 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -531.065093884 Eh
Zero-point correction 0.161293 Eh
Thermal correction to Energy 0.171818 Eh
Thermal correction to Enthalpy 0.172762 Eh
Thermal correction to Gibbs Free Energy 0.124184 Eh
Sum of electronic and zero-point Energies -530.903801 Eh
Sum of electronic and thermal Energies -530.893276 Eh
Sum of electronic and thermal Enthalpies -530.892332 Eh
Sum of electronic and thermal Free Energies -530.940910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 2.3983 -0.0003 2.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6988 -58.2194 -55.1925 0.0002 4.0696 -0.0008

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