GENERAL INFO

Title: 000148817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79950
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: -605.049089674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6174 1.4171 -0.0668 1.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8783 -70.7881 -60.6595 -2.1838 1.5065 1.7546

JOB |

Energies

Energy Value Units
SCF Done: -605.049111440 Eh
Zero-point correction 0.142020 Eh
Thermal correction to Energy 0.152627 Eh
Thermal correction to Enthalpy 0.153571 Eh
Thermal correction to Gibbs Free Energy 0.106327 Eh
Sum of electronic and zero-point Energies -604.907092 Eh
Sum of electronic and thermal Energies -604.896485 Eh
Sum of electronic and thermal Enthalpies -604.895541 Eh
Sum of electronic and thermal Free Energies -604.942785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7455 -1.3521 -0.1009 1.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5376 -71.3778 -60.6252 -2.6660 -0.9041 -1.8880

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