GENERAL INFO

Title: 000015824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -681.342801151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8298 1.9696 0.9532 2.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3246 -74.3068 -74.2179 -4.0494 4.3804 -3.3102

JOB |

Energies

Energy Value Units
SCF Done: -681.342803297 Eh
Zero-point correction 0.166652 Eh
Thermal correction to Energy 0.180123 Eh
Thermal correction to Enthalpy 0.181067 Eh
Thermal correction to Gibbs Free Energy 0.125956 Eh
Sum of electronic and zero-point Energies -681.176151 Eh
Sum of electronic and thermal Energies -681.162681 Eh
Sum of electronic and thermal Enthalpies -681.161737 Eh
Sum of electronic and thermal Free Energies -681.216848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8226 1.9810 0.9355 2.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0248 -74.5275 -74.3091 -3.8158 3.7602 -3.1735

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