GENERAL INFO

Title: 000000236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5210
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: -491.837305515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2575 1.2225 -2.9251 3.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0295 -50.5109 -62.5994 -4.7540 2.6914 -0.9708

JOB |

Energies

Energy Value Units
SCF Done: -491.837291743 Eh
Zero-point correction 0.131507 Eh
Thermal correction to Energy 0.141651 Eh
Thermal correction to Enthalpy 0.142595 Eh
Thermal correction to Gibbs Free Energy 0.093785 Eh
Sum of electronic and zero-point Energies -491.705785 Eh
Sum of electronic and thermal Energies -491.695641 Eh
Sum of electronic and thermal Enthalpies -491.694697 Eh
Sum of electronic and thermal Free Energies -491.743507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6410 0.3387 -3.0970 3.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0163 -53.1442 -57.5900 0.5834 7.9309 -2.8915

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