GENERAL INFO

Title: 000215122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14ClN3OS
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: -1447.99368365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0235 0.1980 -1.9487 6.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7973 -101.8311 -117.1517 0.8314 -4.6423 1.3382

JOB |

Energies

Energy Value Units
SCF Done: -1447.99364231 Eh
Zero-point correction 0.224792 Eh
Thermal correction to Energy 0.241673 Eh
Thermal correction to Enthalpy 0.242617 Eh
Thermal correction to Gibbs Free Energy 0.176524 Eh
Sum of electronic and zero-point Energies -1447.768850 Eh
Sum of electronic and thermal Energies -1447.751969 Eh
Sum of electronic and thermal Enthalpies -1447.751025 Eh
Sum of electronic and thermal Free Energies -1447.817118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7599 -4.1557 0.4383 6.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2789 -118.0201 -102.3548 5.9093 -1.0100 3.1070

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