GENERAL INFO

Title: 000227595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N7
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: -885.353628622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8061 1.1197 -0.7065 3.1028

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1119 -107.7313 -114.0896 -9.2419 4.5646 -7.2438

JOB |

Energies

Energy Value Units
SCF Done: -885.353602296 Eh
Zero-point correction 0.254161 Eh
Thermal correction to Energy 0.270542 Eh
Thermal correction to Enthalpy 0.271486 Eh
Thermal correction to Gibbs Free Energy 0.210439 Eh
Sum of electronic and zero-point Energies -885.099441 Eh
Sum of electronic and thermal Energies -885.083061 Eh
Sum of electronic and thermal Enthalpies -885.082117 Eh
Sum of electronic and thermal Free Energies -885.143164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7676 1.3999 -0.1078 3.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5313 -103.6367 -118.7025 -9.9247 -2.0778 -0.1860

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