GENERAL INFO

Title: 000136581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69487
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: -606.043606230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0249 4.1332 0.0215 4.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8479 -64.6589 -62.5822 0.0774 -1.9657 0.0149

JOB |

Energies

Energy Value Units
SCF Done: -606.043586948 Eh
Zero-point correction 0.160906 Eh
Thermal correction to Energy 0.172872 Eh
Thermal correction to Enthalpy 0.173816 Eh
Thermal correction to Gibbs Free Energy 0.121063 Eh
Sum of electronic and zero-point Energies -605.882681 Eh
Sum of electronic and thermal Energies -605.870715 Eh
Sum of electronic and thermal Enthalpies -605.869771 Eh
Sum of electronic and thermal Free Energies -605.922524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0105 4.1332 0.0008 4.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6590 -65.7183 -62.7718 0.0127 -2.9342 -0.0095

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