GENERAL INFO

Title: 000208225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 4 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -756.040645516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4487 0.4378 1.4810 3.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8581 -82.8811 -82.0525 8.1208 -1.1134 1.7012

JOB |

Energies

Energy Value Units
SCF Done: -756.040646772 Eh
Zero-point correction 0.220889 Eh
Thermal correction to Energy 0.235329 Eh
Thermal correction to Enthalpy 0.236273 Eh
Thermal correction to Gibbs Free Energy 0.177985 Eh
Sum of electronic and zero-point Energies -755.819757 Eh
Sum of electronic and thermal Energies -755.805318 Eh
Sum of electronic and thermal Enthalpies -755.804374 Eh
Sum of electronic and thermal Free Energies -755.862662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6366 1.1029 0.4829 3.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1424 -80.7681 -84.7984 4.9405 -4.6799 0.1084

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