GENERAL INFO

Title: 000239236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154110
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: -626.603598624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8052 3.2414 -0.1935 6.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1854 -75.2481 -74.8066 -11.9784 1.2222 0.2604

JOB |

Energies

Energy Value Units
SCF Done: -626.603588572 Eh
Zero-point correction 0.211294 Eh
Thermal correction to Energy 0.224764 Eh
Thermal correction to Enthalpy 0.225708 Eh
Thermal correction to Gibbs Free Energy 0.171305 Eh
Sum of electronic and zero-point Energies -626.392294 Eh
Sum of electronic and thermal Energies -626.378825 Eh
Sum of electronic and thermal Enthalpies -626.377880 Eh
Sum of electronic and thermal Free Energies -626.432284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0322 0.3185 2.7848 6.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8519 -74.7624 -77.2479 -0.8149 -12.8733 -0.0709

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