GENERAL INFO

Title: 000128823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -492.915047030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8032 -1.4036 -2.0060 2.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3513 -56.8855 -52.2621 -16.2850 3.9800 -0.3435

JOB |

Energies

Energy Value Units
SCF Done: -492.915061636 Eh
Zero-point correction 0.150832 Eh
Thermal correction to Energy 0.161857 Eh
Thermal correction to Enthalpy 0.162801 Eh
Thermal correction to Gibbs Free Energy 0.113180 Eh
Sum of electronic and zero-point Energies -492.764229 Eh
Sum of electronic and thermal Energies -492.753205 Eh
Sum of electronic and thermal Enthalpies -492.752261 Eh
Sum of electronic and thermal Free Energies -492.801882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6350 -1.1484 2.2174 2.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7505 -57.6006 -52.7329 16.4994 1.6895 2.0943

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