GENERAL INFO

Title: 000136488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69571
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: -606.227199316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0903 5.4460 -1.5636 5.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2799 -62.0592 -60.7366 5.5092 -5.2825 2.9644

JOB |

Energies

Energy Value Units
SCF Done: -606.227203316 Eh
Zero-point correction 0.164242 Eh
Thermal correction to Energy 0.176183 Eh
Thermal correction to Enthalpy 0.177127 Eh
Thermal correction to Gibbs Free Energy 0.123989 Eh
Sum of electronic and zero-point Energies -606.062961 Eh
Sum of electronic and thermal Energies -606.051020 Eh
Sum of electronic and thermal Enthalpies -606.050076 Eh
Sum of electronic and thermal Free Energies -606.103214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0975 5.6239 -0.6783 5.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8696 -62.7055 -60.0567 5.3331 -4.6275 3.1253

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