GENERAL INFO

Title: 000149965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 4
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: -643.344356134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7226 0.7699 -0.0015 1.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6656 -87.3658 -92.3508 -1.1417 -0.0086 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -643.344344054 Eh
Zero-point correction 0.193179 Eh
Thermal correction to Energy 0.205128 Eh
Thermal correction to Enthalpy 0.206073 Eh
Thermal correction to Gibbs Free Energy 0.155895 Eh
Sum of electronic and zero-point Energies -643.151165 Eh
Sum of electronic and thermal Energies -643.139216 Eh
Sum of electronic and thermal Enthalpies -643.138271 Eh
Sum of electronic and thermal Free Energies -643.188449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7097 -0.7981 0.0015 1.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9575 -87.3751 -92.3506 0.6240 0.0084 0.0001

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