GENERAL INFO

Title: 000019194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13028
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: -437.005333475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 1.1045 0.0843 1.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2842 -61.4294 -60.0245 -0.0020 -0.0002 0.5450

JOB |

Energies

Energy Value Units
SCF Done: -437.005346421 Eh
Zero-point correction 0.173514 Eh
Thermal correction to Energy 0.182037 Eh
Thermal correction to Enthalpy 0.182981 Eh
Thermal correction to Gibbs Free Energy 0.139917 Eh
Sum of electronic and zero-point Energies -436.831833 Eh
Sum of electronic and thermal Energies -436.823309 Eh
Sum of electronic and thermal Enthalpies -436.822365 Eh
Sum of electronic and thermal Free Energies -436.865429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -1.1064 0.0529 1.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2840 -61.5914 -60.0583 -0.0009 -0.0002 -0.5620

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