GENERAL INFO

Title: 000088424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3
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: -514.265247299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6568 -0.9350 -0.6512 2.8908

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2489 -69.9325 -71.6541 -1.6791 -0.9107 4.5647

JOB |

Energies

Energy Value Units
SCF Done: -514.265220728 Eh
Zero-point correction 0.205556 Eh
Thermal correction to Energy 0.218455 Eh
Thermal correction to Enthalpy 0.219399 Eh
Thermal correction to Gibbs Free Energy 0.164342 Eh
Sum of electronic and zero-point Energies -514.059664 Eh
Sum of electronic and thermal Energies -514.046766 Eh
Sum of electronic and thermal Enthalpies -514.045822 Eh
Sum of electronic and thermal Free Energies -514.100879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6927 1.0490 0.0798 2.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8104 -66.3883 -75.4528 -1.0586 0.1274 0.0601

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