GENERAL INFO

Title: 000260055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20ClN3S
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1642.83783307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3119 4.1077 1.1571 4.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1580 -140.8883 -140.9438 2.0570 -10.3363 -4.5194

JOB |

Energies

Energy Value Units
SCF Done: -1642.83784910 Eh
Zero-point correction 0.332682 Eh
Thermal correction to Energy 0.352665 Eh
Thermal correction to Enthalpy 0.353609 Eh
Thermal correction to Gibbs Free Energy 0.281290 Eh
Sum of electronic and zero-point Energies -1642.505167 Eh
Sum of electronic and thermal Energies -1642.485184 Eh
Sum of electronic and thermal Enthalpies -1642.484240 Eh
Sum of electronic and thermal Free Energies -1642.556559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8962 3.7984 -0.8621 4.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7257 -141.7702 -138.3672 -2.7236 -10.7225 3.0229

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