GENERAL INFO

Title: 000226088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N2O5
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: -679.966654546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2419 1.5644 -0.4052 4.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0073 -78.5205 -71.4612 6.7664 7.1351 -0.9474

JOB |

Energies

Energy Value Units
SCF Done: -679.966656718 Eh
Zero-point correction 0.140466 Eh
Thermal correction to Energy 0.153267 Eh
Thermal correction to Enthalpy 0.154211 Eh
Thermal correction to Gibbs Free Energy 0.100142 Eh
Sum of electronic and zero-point Energies -679.826190 Eh
Sum of electronic and thermal Energies -679.813390 Eh
Sum of electronic and thermal Enthalpies -679.812446 Eh
Sum of electronic and thermal Free Energies -679.866515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3103 1.3160 -0.5455 4.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0587 -79.4162 -68.1089 -7.0098 6.1109 -1.5935

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