GENERAL INFO

Title: 000252198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7N3O
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: -395.580211251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2331 0.1224 1.8785 7.4741

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0853 -36.0879 -49.5184 2.5041 -0.7172 -0.9520

JOB |

Energies

Energy Value Units
SCF Done: -395.580191645 Eh
Zero-point correction 0.117267 Eh
Thermal correction to Energy 0.125305 Eh
Thermal correction to Enthalpy 0.126249 Eh
Thermal correction to Gibbs Free Energy 0.085164 Eh
Sum of electronic and zero-point Energies -395.462925 Eh
Sum of electronic and thermal Energies -395.454887 Eh
Sum of electronic and thermal Enthalpies -395.453943 Eh
Sum of electronic and thermal Free Energies -395.495028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4167 -0.0637 -0.9232 7.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5766 -36.3389 -49.1900 -3.0308 0.4133 -1.9453

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