GENERAL INFO

Title: 000100534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 5
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: -660.470457964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1906 -0.2268 0.4156 2.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3153 -105.5591 -90.2888 17.7433 -2.9463 0.0100

JOB |

Energies

Energy Value Units
SCF Done: -660.470458052 Eh
Zero-point correction 0.200631 Eh
Thermal correction to Energy 0.214375 Eh
Thermal correction to Enthalpy 0.215319 Eh
Thermal correction to Gibbs Free Energy 0.158709 Eh
Sum of electronic and zero-point Energies -660.269827 Eh
Sum of electronic and thermal Energies -660.256083 Eh
Sum of electronic and thermal Enthalpies -660.255139 Eh
Sum of electronic and thermal Free Energies -660.311749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1825 0.3729 0.3450 2.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5791 -107.6750 -90.0530 15.3145 3.2977 0.4860

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