GENERAL INFO

Title: 000147717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 5 O 1
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: -813.007436077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1148 -1.9501 0.6738 6.4535

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9893 -99.2504 -107.1441 8.5488 1.7777 -2.6317

JOB |

Energies

Energy Value Units
SCF Done: -813.007424699 Eh
Zero-point correction 0.240123 Eh
Thermal correction to Energy 0.256639 Eh
Thermal correction to Enthalpy 0.257583 Eh
Thermal correction to Gibbs Free Energy 0.196434 Eh
Sum of electronic and zero-point Energies -812.767302 Eh
Sum of electronic and thermal Energies -812.750786 Eh
Sum of electronic and thermal Enthalpies -812.749842 Eh
Sum of electronic and thermal Free Energies -812.810990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1109 -2.0139 -0.4963 6.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2675 -98.9337 -107.5705 -8.4860 2.6395 1.7851

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