GENERAL INFO

Title: 000014623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 5
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: -737.909463429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6848 0.5307 0.3872 3.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4234 -87.6041 -99.2057 8.8946 6.0555 7.5193

JOB |

Energies

Energy Value Units
SCF Done: -737.909471185 Eh
Zero-point correction 0.237410 Eh
Thermal correction to Energy 0.252385 Eh
Thermal correction to Enthalpy 0.253329 Eh
Thermal correction to Gibbs Free Energy 0.194985 Eh
Sum of electronic and zero-point Energies -737.672061 Eh
Sum of electronic and thermal Energies -737.657086 Eh
Sum of electronic and thermal Enthalpies -737.656142 Eh
Sum of electronic and thermal Free Energies -737.714486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6708 -0.6834 -0.2577 3.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1217 -84.1605 -102.2756 -10.0294 -4.0798 3.1896

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