GENERAL INFO

Title: 000179896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 9 O 2
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: -1148.57410539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1680 2.0184 -0.4903 6.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8551 -127.4919 -143.8237 2.1154 1.4396 4.0641

JOB |

Energies

Energy Value Units
SCF Done: -1148.57411025 Eh
Zero-point correction 0.338677 Eh
Thermal correction to Energy 0.363312 Eh
Thermal correction to Enthalpy 0.364256 Eh
Thermal correction to Gibbs Free Energy 0.281220 Eh
Sum of electronic and zero-point Energies -1148.235433 Eh
Sum of electronic and thermal Energies -1148.210799 Eh
Sum of electronic and thermal Enthalpies -1148.209854 Eh
Sum of electronic and thermal Free Energies -1148.292890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1305 2.1481 0.4050 6.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8903 -127.1714 -143.9183 -1.8969 1.1792 -3.8146

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