GENERAL INFO

Title: 000240896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17Cl2N5S
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: -2210.43414420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4970 3.2604 1.1248 5.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0053 -154.3711 -159.9274 -5.7975 -4.6707 0.8235

JOB |

Energies

Energy Value Units
SCF Done: -2210.43407541 Eh
Zero-point correction 0.308581 Eh
Thermal correction to Energy 0.331321 Eh
Thermal correction to Enthalpy 0.332265 Eh
Thermal correction to Gibbs Free Energy 0.253983 Eh
Sum of electronic and zero-point Energies -2210.125494 Eh
Sum of electronic and thermal Energies -2210.102755 Eh
Sum of electronic and thermal Enthalpies -2210.101811 Eh
Sum of electronic and thermal Free Energies -2210.180092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5333 3.0453 -1.5136 5.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9656 -154.6326 -159.0415 3.7085 -4.3002 -2.0759

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