GENERAL INFO

Title: 000170434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 O 3
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: -491.747326240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5261 -3.0313 -2.2183 4.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3558 -58.2499 -53.5002 -5.3187 -2.9146 1.5940

JOB |

Energies

Energy Value Units
SCF Done: -491.747326758 Eh
Zero-point correction 0.128651 Eh
Thermal correction to Energy 0.138699 Eh
Thermal correction to Enthalpy 0.139643 Eh
Thermal correction to Gibbs Free Energy 0.091742 Eh
Sum of electronic and zero-point Energies -491.618676 Eh
Sum of electronic and thermal Energies -491.608628 Eh
Sum of electronic and thermal Enthalpies -491.607684 Eh
Sum of electronic and thermal Free Energies -491.655585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4066 2.6130 2.8058 4.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0343 -58.3375 -54.1358 5.3677 3.2246 0.3475

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