GENERAL INFO

Title: 000187663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 2 O 4
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: -607.319781570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3785 1.0959 -2.6078 2.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9167 -66.9902 -71.8149 2.3743 -1.5732 6.9224

JOB |

Energies

Energy Value Units
SCF Done: -607.319755854 Eh
Zero-point correction 0.182954 Eh
Thermal correction to Energy 0.196283 Eh
Thermal correction to Enthalpy 0.197228 Eh
Thermal correction to Gibbs Free Energy 0.141228 Eh
Sum of electronic and zero-point Energies -607.136802 Eh
Sum of electronic and thermal Energies -607.123472 Eh
Sum of electronic and thermal Enthalpies -607.122528 Eh
Sum of electronic and thermal Free Energies -607.178528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3757 -2.7221 0.7711 2.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9173 -72.6069 -65.6746 1.8099 -2.0971 6.4576

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