GENERAL INFO

Title: 000188413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117843
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: -487.944449736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3049 0.8064 0.0091 2.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8817 -52.1164 -52.8266 2.2723 -18.3075 -0.2694

JOB |

Energies

Energy Value Units
SCF Done: -487.944443925 Eh
Zero-point correction 0.131354 Eh
Thermal correction to Energy 0.141425 Eh
Thermal correction to Enthalpy 0.142369 Eh
Thermal correction to Gibbs Free Energy 0.095559 Eh
Sum of electronic and zero-point Energies -487.813090 Eh
Sum of electronic and thermal Energies -487.803019 Eh
Sum of electronic and thermal Enthalpies -487.802075 Eh
Sum of electronic and thermal Free Energies -487.848885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3197 -0.3070 0.6968 2.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0663 -53.8377 -52.0044 16.7992 6.5983 -0.8648

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