GENERAL INFO

Title: 000049930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32075
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: -491.743130490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3133 0.9582 1.3430 2.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6116 -52.9540 -53.1501 -6.6029 -11.1736 -4.1363

JOB |

Energies

Energy Value Units
SCF Done: -491.743153382 Eh
Zero-point correction 0.128005 Eh
Thermal correction to Energy 0.138577 Eh
Thermal correction to Enthalpy 0.139521 Eh
Thermal correction to Gibbs Free Energy 0.089536 Eh
Sum of electronic and zero-point Energies -491.615148 Eh
Sum of electronic and thermal Energies -491.604576 Eh
Sum of electronic and thermal Enthalpies -491.603632 Eh
Sum of electronic and thermal Free Energies -491.653617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3397 1.4890 0.6189 2.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9872 -56.3634 -49.4728 -12.3165 -4.6468 -1.4002

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