GENERAL INFO

Title: 000000279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2 O 5
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: -680.207951359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0174 0.8906 5.9845 6.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6444 -65.9648 -71.8606 2.3578 -5.6383 6.3320

JOB |

Energies

Energy Value Units
SCF Done: -680.207954980 Eh
Zero-point correction 0.144759 Eh
Thermal correction to Energy 0.157734 Eh
Thermal correction to Enthalpy 0.158678 Eh
Thermal correction to Gibbs Free Energy 0.102888 Eh
Sum of electronic and zero-point Energies -680.063196 Eh
Sum of electronic and thermal Energies -680.050221 Eh
Sum of electronic and thermal Enthalpies -680.049277 Eh
Sum of electronic and thermal Free Energies -680.105067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4322 -0.9212 -5.9640 6.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0660 -65.7283 -73.1051 -2.1387 5.2868 6.0474

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