GENERAL INFO

Title: 000193576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -606.129742445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1534 0.5249 3.2724 5.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5929 -62.4407 -67.2522 0.0683 -3.4265 -4.0100

JOB |

Energies

Energy Value Units
SCF Done: -606.129770705 Eh
Zero-point correction 0.162530 Eh
Thermal correction to Energy 0.175009 Eh
Thermal correction to Enthalpy 0.175953 Eh
Thermal correction to Gibbs Free Energy 0.120787 Eh
Sum of electronic and zero-point Energies -605.967240 Eh
Sum of electronic and thermal Energies -605.954761 Eh
Sum of electronic and thermal Enthalpies -605.953817 Eh
Sum of electronic and thermal Free Energies -606.008984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2675 1.2352 2.9150 5.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0235 -64.3742 -65.4269 -1.3219 -2.9974 -4.8693

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