GENERAL INFO

Title: 000094499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -513.144679787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8428 3.0535 -0.0783 4.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1937 -67.4947 -75.9196 3.7474 0.1007 0.0220

JOB |

Energies

Energy Value Units
SCF Done: -513.144684718 Eh
Zero-point correction 0.185770 Eh
Thermal correction to Energy 0.196772 Eh
Thermal correction to Enthalpy 0.197716 Eh
Thermal correction to Gibbs Free Energy 0.148748 Eh
Sum of electronic and zero-point Energies -512.958914 Eh
Sum of electronic and thermal Energies -512.947912 Eh
Sum of electronic and thermal Enthalpies -512.946968 Eh
Sum of electronic and thermal Free Energies -512.995937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9437 2.9220 0.0716 4.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3653 -67.9190 -75.9188 -2.7738 0.1273 -0.0226

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