GENERAL INFO

Title: 000272665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N7
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: -848.468619151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3779 -0.0378 0.9996 1.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3845 -118.0925 -94.6974 -0.0706 -1.0555 -0.4394

JOB |

Energies

Energy Value Units
SCF Done: -848.468623135 Eh
Zero-point correction 0.268884 Eh
Thermal correction to Energy 0.286600 Eh
Thermal correction to Enthalpy 0.287544 Eh
Thermal correction to Gibbs Free Energy 0.222939 Eh
Sum of electronic and zero-point Energies -848.199739 Eh
Sum of electronic and thermal Energies -848.182023 Eh
Sum of electronic and thermal Enthalpies -848.181079 Eh
Sum of electronic and thermal Free Energies -848.245684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3698 1.0030 -0.0231 1.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4151 -94.5405 -118.1043 1.1596 0.1509 -0.0111

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