GENERAL INFO

Title: 000250027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClN5O
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: -1233.09042486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0049 -1.3315 -0.0494 6.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6457 -104.4997 -113.8761 2.4771 -0.2313 0.3002

JOB |

Energies

Energy Value Units
SCF Done: -1233.09042963 Eh
Zero-point correction 0.202435 Eh
Thermal correction to Energy 0.218367 Eh
Thermal correction to Enthalpy 0.219311 Eh
Thermal correction to Gibbs Free Energy 0.157050 Eh
Sum of electronic and zero-point Energies -1232.887995 Eh
Sum of electronic and thermal Energies -1232.872063 Eh
Sum of electronic and thermal Enthalpies -1232.871119 Eh
Sum of electronic and thermal Free Energies -1232.933379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0551 -1.0817 -0.0078 6.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6932 -103.9235 -113.8869 0.1881 -0.0163 0.0058

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