GENERAL INFO

Title: 000048885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -740.209196050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8087 2.8610 0.5729 3.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9842 -99.7650 -105.1043 8.2419 1.6307 0.8224

JOB |

Energies

Energy Value Units
SCF Done: -740.209213313 Eh
Zero-point correction 0.276719 Eh
Thermal correction to Energy 0.294789 Eh
Thermal correction to Enthalpy 0.295733 Eh
Thermal correction to Gibbs Free Energy 0.229272 Eh
Sum of electronic and zero-point Energies -739.932494 Eh
Sum of electronic and thermal Energies -739.914424 Eh
Sum of electronic and thermal Enthalpies -739.913480 Eh
Sum of electronic and thermal Free Energies -739.979941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4843 -3.0953 0.0048 3.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9163 -101.7959 -105.2191 -8.9797 0.0567 0.0242

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