GENERAL INFO

Title: 000254581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N4
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: -719.395765991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8538 4.7984 0.0002 4.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3572 -97.8875 -103.7740 -14.4744 0.0001 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -719.395766559 Eh
Zero-point correction 0.203414 Eh
Thermal correction to Energy 0.216258 Eh
Thermal correction to Enthalpy 0.217202 Eh
Thermal correction to Gibbs Free Energy 0.162400 Eh
Sum of electronic and zero-point Energies -719.192352 Eh
Sum of electronic and thermal Energies -719.179509 Eh
Sum of electronic and thermal Enthalpies -719.178565 Eh
Sum of electronic and thermal Free Energies -719.233367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8596 4.7974 0.0002 4.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3809 -97.9092 -103.7740 -14.4802 0.0000 0.0001

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