GENERAL INFO

Title: 000267959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15ClN4O2S2
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: -2128.57543058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6260 -0.9989 3.4936 4.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4428 -161.0232 -163.7653 -9.5535 6.5914 -13.9080

JOB |

Energies

Energy Value Units
SCF Done: -2128.57540606 Eh
Zero-point correction 0.271177 Eh
Thermal correction to Energy 0.293470 Eh
Thermal correction to Enthalpy 0.294414 Eh
Thermal correction to Gibbs Free Energy 0.216901 Eh
Sum of electronic and zero-point Energies -2128.304229 Eh
Sum of electronic and thermal Energies -2128.281936 Eh
Sum of electronic and thermal Enthalpies -2128.280992 Eh
Sum of electronic and thermal Free Energies -2128.358505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3049 -2.2889 -3.0901 4.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6680 -173.8453 -149.6374 -10.0929 -10.1465 -0.1942

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