GENERAL INFO

Title: 000097906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -603.838597060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3825 -5.9386 -0.0003 5.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9833 -66.7205 -64.2497 -22.9676 -0.0037 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -603.838597078 Eh
Zero-point correction 0.117434 Eh
Thermal correction to Energy 0.127995 Eh
Thermal correction to Enthalpy 0.128939 Eh
Thermal correction to Gibbs Free Energy 0.080103 Eh
Sum of electronic and zero-point Energies -603.721163 Eh
Sum of electronic and thermal Energies -603.710602 Eh
Sum of electronic and thermal Enthalpies -603.709658 Eh
Sum of electronic and thermal Free Energies -603.758494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2617 5.9451 0.0003 5.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0465 -68.0452 -64.2498 22.5006 0.0038 0.0049

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