GENERAL INFO

Title: 000250021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClN5O
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: -1193.82554890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0108 2.8828 -0.0023 5.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4657 -102.5300 -107.7165 23.4248 -0.0183 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -1193.82555745 Eh
Zero-point correction 0.174748 Eh
Thermal correction to Energy 0.189184 Eh
Thermal correction to Enthalpy 0.190128 Eh
Thermal correction to Gibbs Free Energy 0.131166 Eh
Sum of electronic and zero-point Energies -1193.650810 Eh
Sum of electronic and thermal Energies -1193.636373 Eh
Sum of electronic and thermal Enthalpies -1193.635429 Eh
Sum of electronic and thermal Free Energies -1193.694392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8894 -3.0843 0.0009 5.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4949 -101.7822 -107.7167 -22.5817 0.0059 -0.0005

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