GENERAL INFO

Title: 000283025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9N3O2
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: -471.869083911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4471 3.9603 -1.3988 6.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5557 -52.6961 -53.6991 -2.4569 -2.9253 -1.7155

JOB |

Energies

Energy Value Units
SCF Done: -471.869086357 Eh
Zero-point correction 0.139441 Eh
Thermal correction to Energy 0.150247 Eh
Thermal correction to Enthalpy 0.151191 Eh
Thermal correction to Gibbs Free Energy 0.103068 Eh
Sum of electronic and zero-point Energies -471.729645 Eh
Sum of electronic and thermal Energies -471.718840 Eh
Sum of electronic and thermal Enthalpies -471.717895 Eh
Sum of electronic and thermal Free Energies -471.766019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1941 4.3171 -1.0903 6.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3296 -53.8601 -54.0437 -1.4145 -3.1353 -1.2648

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