GENERAL INFO

Title: 000038236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 N 4 O 2
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: -487.859633986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3883 6.3854 0.0103 7.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6543 -45.9188 -54.1977 3.1452 0.0059 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -487.859643363 Eh
Zero-point correction 0.128767 Eh
Thermal correction to Energy 0.138553 Eh
Thermal correction to Enthalpy 0.139497 Eh
Thermal correction to Gibbs Free Energy 0.093041 Eh
Sum of electronic and zero-point Energies -487.730877 Eh
Sum of electronic and thermal Energies -487.721091 Eh
Sum of electronic and thermal Enthalpies -487.720147 Eh
Sum of electronic and thermal Free Energies -487.766602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2843 6.4394 -0.0053 7.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8913 -46.4041 -54.1977 3.7666 -0.0080 -0.0138

Report data Creative Commons License
This HTML file Creative Commons License