GENERAL INFO

Title: 000066605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -437.036130140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0702 0.0003 -0.4736 0.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1318 -43.4025 -67.9948 0.0013 -1.4010 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -437.036131838 Eh
Zero-point correction 0.174439 Eh
Thermal correction to Energy 0.185740 Eh
Thermal correction to Enthalpy 0.186684 Eh
Thermal correction to Gibbs Free Energy 0.138964 Eh
Sum of electronic and zero-point Energies -436.861692 Eh
Sum of electronic and thermal Energies -436.850392 Eh
Sum of electronic and thermal Enthalpies -436.849448 Eh
Sum of electronic and thermal Free Energies -436.897167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0737 -0.0003 0.4730 0.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1184 -43.4025 -68.0230 -0.0012 1.2077 0.0016

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