GENERAL INFO

Title: 000027630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18412
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: -813.051469004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0016 -3.1575 -1.2988 6.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9173 -89.5400 -110.8223 -30.8190 -12.1154 4.8293

JOB |

Energies

Energy Value Units
SCF Done: -813.051489825 Eh
Zero-point correction 0.241013 Eh
Thermal correction to Energy 0.256934 Eh
Thermal correction to Enthalpy 0.257878 Eh
Thermal correction to Gibbs Free Energy 0.196484 Eh
Sum of electronic and zero-point Energies -812.810477 Eh
Sum of electronic and thermal Energies -812.794556 Eh
Sum of electronic and thermal Enthalpies -812.793612 Eh
Sum of electronic and thermal Free Energies -812.855006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1176 3.2370 0.0252 6.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8292 -85.9190 -111.4352 -31.2529 -0.0387 -0.0649

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