GENERAL INFO

Title: 000191074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116319
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: -660.572375899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1609 -0.2042 0.5927 6.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5693 -92.6736 -82.3225 0.4502 -7.4122 -0.6519

JOB |

Energies

Energy Value Units
SCF Done: -660.572365693 Eh
Zero-point correction 0.205768 Eh
Thermal correction to Energy 0.217818 Eh
Thermal correction to Enthalpy 0.218763 Eh
Thermal correction to Gibbs Free Energy 0.167029 Eh
Sum of electronic and zero-point Energies -660.366598 Eh
Sum of electronic and thermal Energies -660.354547 Eh
Sum of electronic and thermal Enthalpies -660.353603 Eh
Sum of electronic and thermal Free Energies -660.405337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1693 0.1765 0.5037 6.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2223 -81.0955 -92.5191 -7.6891 2.2433 -0.8369

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