GENERAL INFO

Title: 000148815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -605.047143031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8880 1.3077 -0.0890 2.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3096 -67.1683 -62.7549 0.8733 5.8586 -0.5222

JOB |

Energies

Energy Value Units
SCF Done: -605.047165603 Eh
Zero-point correction 0.141704 Eh
Thermal correction to Energy 0.152558 Eh
Thermal correction to Enthalpy 0.153502 Eh
Thermal correction to Gibbs Free Energy 0.105776 Eh
Sum of electronic and zero-point Energies -604.905462 Eh
Sum of electronic and thermal Energies -604.894608 Eh
Sum of electronic and thermal Enthalpies -604.893664 Eh
Sum of electronic and thermal Free Energies -604.941390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9420 -1.2177 0.1655 2.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6298 -67.1579 -62.7067 -1.0872 -5.7733 0.0004

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