GENERAL INFO

Title: 000150956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 4 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: -797.212073401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2428 1.6547 -0.3399 5.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6592 -90.4064 -104.2164 -11.7027 -7.3603 -2.2599

JOB |

Energies

Energy Value Units
SCF Done: -797.212053535 Eh
Zero-point correction 0.266161 Eh
Thermal correction to Energy 0.284327 Eh
Thermal correction to Enthalpy 0.285271 Eh
Thermal correction to Gibbs Free Energy 0.216586 Eh
Sum of electronic and zero-point Energies -796.945893 Eh
Sum of electronic and thermal Energies -796.927727 Eh
Sum of electronic and thermal Enthalpies -796.926783 Eh
Sum of electronic and thermal Free Energies -796.995467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0997 -1.9578 0.7075 5.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7809 -91.3230 -102.8552 10.2130 10.5264 -1.0020

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