GENERAL INFO

Title: 000213021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClN4
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: -1065.80516609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3239 6.1667 2.0837 6.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2239 -92.5145 -92.8157 21.7787 10.0607 -2.1704

JOB |

Energies

Energy Value Units
SCF Done: -1065.80516631 Eh
Zero-point correction 0.196793 Eh
Thermal correction to Energy 0.211903 Eh
Thermal correction to Enthalpy 0.212847 Eh
Thermal correction to Gibbs Free Energy 0.152208 Eh
Sum of electronic and zero-point Energies -1065.608373 Eh
Sum of electronic and thermal Energies -1065.593264 Eh
Sum of electronic and thermal Enthalpies -1065.592320 Eh
Sum of electronic and thermal Free Energies -1065.652958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9388 6.2295 1.6682 6.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7624 -98.4042 -91.8464 29.0052 7.0516 -1.9189

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