GENERAL INFO

Title: 000159018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -701.671651204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1760 6.0085 -5.2819 8.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9042 -80.6925 -89.6854 18.4086 0.0530 -0.8626

JOB |

Energies

Energy Value Units
SCF Done: -701.671664456 Eh
Zero-point correction 0.213276 Eh
Thermal correction to Energy 0.228520 Eh
Thermal correction to Enthalpy 0.229465 Eh
Thermal correction to Gibbs Free Energy 0.169176 Eh
Sum of electronic and zero-point Energies -701.458388 Eh
Sum of electronic and thermal Energies -701.443144 Eh
Sum of electronic and thermal Enthalpies -701.442200 Eh
Sum of electronic and thermal Free Energies -701.502488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3266 -7.9398 -0.7579 8.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1918 -83.8718 -87.0925 -13.0693 -12.6090 2.7066

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