GENERAL INFO

Title: 000263767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13N3O
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: -513.327321561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0201 4.1082 -4.1915 5.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6123 -65.9178 -73.0869 -9.0654 5.1551 -0.1093

JOB |

Energies

Energy Value Units
SCF Done: -513.327306920 Eh
Zero-point correction 0.198115 Eh
Thermal correction to Energy 0.211253 Eh
Thermal correction to Enthalpy 0.212197 Eh
Thermal correction to Gibbs Free Energy 0.157843 Eh
Sum of electronic and zero-point Energies -513.129192 Eh
Sum of electronic and thermal Energies -513.116054 Eh
Sum of electronic and thermal Enthalpies -513.115109 Eh
Sum of electronic and thermal Free Energies -513.169464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0761 5.8681 -1.0243 5.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7509 -66.0682 -69.6406 -12.5334 2.5272 -1.1439

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