GENERAL INFO

Title: 000020122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15058
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: -491.692301447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7003 -0.0078 -0.1690 3.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8520 -48.3564 -51.1450 0.0114 -3.6368 0.0439

JOB |

Energies

Energy Value Units
SCF Done: -491.692284512 Eh
Zero-point correction 0.132705 Eh
Thermal correction to Energy 0.140855 Eh
Thermal correction to Enthalpy 0.141799 Eh
Thermal correction to Gibbs Free Energy 0.099433 Eh
Sum of electronic and zero-point Energies -491.559579 Eh
Sum of electronic and thermal Energies -491.551430 Eh
Sum of electronic and thermal Enthalpies -491.550486 Eh
Sum of electronic and thermal Free Energies -491.592851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7042 0.0005 0.0161 3.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3603 -48.3557 -50.8784 -0.0003 2.6809 -0.0064

Report data Creative Commons License
This HTML file Creative Commons License