GENERAL INFO

Title: 000076532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 O 2
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: -626.574535480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4302 -0.1326 0.4590 7.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9382 -76.2394 -78.6735 -10.6032 -7.3776 -5.9945

JOB |

Energies

Energy Value Units
SCF Done: -626.574528273 Eh
Zero-point correction 0.212395 Eh
Thermal correction to Energy 0.225721 Eh
Thermal correction to Enthalpy 0.226665 Eh
Thermal correction to Gibbs Free Energy 0.169542 Eh
Sum of electronic and zero-point Energies -626.362133 Eh
Sum of electronic and thermal Energies -626.348807 Eh
Sum of electronic and thermal Enthalpies -626.347863 Eh
Sum of electronic and thermal Free Energies -626.404986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4152 0.1672 -0.6515 7.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0141 -75.1773 -79.4437 9.9447 7.4546 -5.3868

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