GENERAL INFO

Title: 000119158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89232
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: -737.880607029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7604 -1.3756 -0.0002 5.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1658 -97.7641 -102.6496 3.8287 -0.0104 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -737.880593923 Eh
Zero-point correction 0.234798 Eh
Thermal correction to Energy 0.250038 Eh
Thermal correction to Enthalpy 0.250982 Eh
Thermal correction to Gibbs Free Energy 0.192506 Eh
Sum of electronic and zero-point Energies -737.645796 Eh
Sum of electronic and thermal Energies -737.630556 Eh
Sum of electronic and thermal Enthalpies -737.629612 Eh
Sum of electronic and thermal Free Energies -737.688088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7851 1.2674 0.0002 5.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8317 -97.8824 -102.6497 -3.0622 0.0129 0.0027

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