GENERAL INFO

Title: 000090301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 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: -602.674691501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1329 -2.8856 -0.0825 2.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2810 -63.0366 -61.9131 3.8638 0.4094 -0.0715

JOB |

Energies

Energy Value Units
SCF Done: -602.674688193 Eh
Zero-point correction 0.098309 Eh
Thermal correction to Energy 0.107474 Eh
Thermal correction to Enthalpy 0.108418 Eh
Thermal correction to Gibbs Free Energy 0.062983 Eh
Sum of electronic and zero-point Energies -602.576380 Eh
Sum of electronic and thermal Energies -602.567214 Eh
Sum of electronic and thermal Enthalpies -602.566270 Eh
Sum of electronic and thermal Free Energies -602.611705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1668 -2.8850 0.0012 2.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1945 -63.0825 -61.8981 -4.0018 0.0022 0.0279

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