GENERAL INFO

Title: 000162320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 7
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: -733.103217916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0932 -1.6842 1.1002 5.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2732 -85.1390 -84.6774 13.0523 -12.0224 5.4895

JOB |

Energies

Energy Value Units
SCF Done: -733.103250294 Eh
Zero-point correction 0.230988 Eh
Thermal correction to Energy 0.245862 Eh
Thermal correction to Enthalpy 0.246806 Eh
Thermal correction to Gibbs Free Energy 0.187153 Eh
Sum of electronic and zero-point Energies -732.872262 Eh
Sum of electronic and thermal Energies -732.857388 Eh
Sum of electronic and thermal Enthalpies -732.856444 Eh
Sum of electronic and thermal Free Energies -732.916097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8003 0.0779 -2.6342 5.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6788 -80.0321 -92.6105 5.7139 17.1707 -3.3410

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