GENERAL INFO

Title: 000185076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111562
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: -737.850859177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0803 -3.4316 0.9422 5.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0745 -98.6892 -102.5422 4.0629 -3.6085 -1.1804

JOB |

Energies

Energy Value Units
SCF Done: -737.850861319 Eh
Zero-point correction 0.237564 Eh
Thermal correction to Energy 0.252026 Eh
Thermal correction to Enthalpy 0.252970 Eh
Thermal correction to Gibbs Free Energy 0.195777 Eh
Sum of electronic and zero-point Energies -737.613298 Eh
Sum of electronic and thermal Energies -737.598835 Eh
Sum of electronic and thermal Enthalpies -737.597891 Eh
Sum of electronic and thermal Free Energies -737.655085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0392 3.4932 0.8915 5.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3227 -98.8703 -102.4743 3.6966 3.7443 1.2324

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