GENERAL INFO

Title: 000033521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -475.043504101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8845 1.3644 0.2039 5.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5367 -67.6951 -65.4329 -6.7956 7.4212 -0.6901

JOB |

Energies

Energy Value Units
SCF Done: -475.043478807 Eh
Zero-point correction 0.179140 Eh
Thermal correction to Energy 0.190149 Eh
Thermal correction to Enthalpy 0.191093 Eh
Thermal correction to Gibbs Free Energy 0.141576 Eh
Sum of electronic and zero-point Energies -474.864339 Eh
Sum of electronic and thermal Energies -474.853330 Eh
Sum of electronic and thermal Enthalpies -474.852386 Eh
Sum of electronic and thermal Free Energies -474.901903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8697 0.7386 -1.2262 5.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0078 -66.0106 -67.8898 9.6532 -2.1795 0.9068

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