GENERAL INFO

Title: 000154686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97512
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: -737.882192308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6920 4.7703 -0.0363 6.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3681 -102.8236 -102.6464 -8.7448 -0.1138 0.1070

JOB |

Energies

Energy Value Units
SCF Done: -737.882196929 Eh
Zero-point correction 0.235781 Eh
Thermal correction to Energy 0.251352 Eh
Thermal correction to Enthalpy 0.252296 Eh
Thermal correction to Gibbs Free Energy 0.193032 Eh
Sum of electronic and zero-point Energies -737.646416 Eh
Sum of electronic and thermal Energies -737.630845 Eh
Sum of electronic and thermal Enthalpies -737.629901 Eh
Sum of electronic and thermal Free Energies -737.689165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7320 4.7307 -0.0038 6.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6785 -103.9462 -102.6448 -7.6776 0.0754 0.0142

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