GENERAL INFO

Title: 000293348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N3O2
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: -626.574029209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9104 -8.0069 -0.9624 8.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1270 -79.5558 -78.5622 -11.6119 4.3827 -1.2149

JOB |

Energies

Energy Value Units
SCF Done: -626.574054139 Eh
Zero-point correction 0.209637 Eh
Thermal correction to Energy 0.223187 Eh
Thermal correction to Enthalpy 0.224131 Eh
Thermal correction to Gibbs Free Energy 0.169356 Eh
Sum of electronic and zero-point Energies -626.364417 Eh
Sum of electronic and thermal Energies -626.350868 Eh
Sum of electronic and thermal Enthalpies -626.349923 Eh
Sum of electronic and thermal Free Energies -626.404698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8039 7.2243 2.2505 8.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7858 -83.0345 -79.0215 10.5528 -3.6971 -2.7400

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