GENERAL INFO

Title: 000074278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -769.921893855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7106 0.2647 3.9842 4.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5067 -91.5728 -94.4470 12.2733 14.4237 3.2608

JOB |

Energies

Energy Value Units
SCF Done: -769.921854437 Eh
Zero-point correction 0.215731 Eh
Thermal correction to Energy 0.229638 Eh
Thermal correction to Enthalpy 0.230582 Eh
Thermal correction to Gibbs Free Energy 0.171942 Eh
Sum of electronic and zero-point Energies -769.706123 Eh
Sum of electronic and thermal Energies -769.692216 Eh
Sum of electronic and thermal Enthalpies -769.691272 Eh
Sum of electronic and thermal Free Energies -769.749913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9811 0.7368 3.7946 4.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2851 -93.9106 -90.4977 17.4758 9.7494 3.3519

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