GENERAL INFO

Title: 000215157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN4S2
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: -1975.94450069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0232 2.4710 0.4234 2.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8224 -123.0248 -132.6806 -3.7408 2.9274 1.2011

JOB |

Energies

Energy Value Units
SCF Done: -1975.94445265 Eh
Zero-point correction 0.218682 Eh
Thermal correction to Energy 0.237270 Eh
Thermal correction to Enthalpy 0.238214 Eh
Thermal correction to Gibbs Free Energy 0.168060 Eh
Sum of electronic and zero-point Energies -1975.725770 Eh
Sum of electronic and thermal Energies -1975.707183 Eh
Sum of electronic and thermal Enthalpies -1975.706239 Eh
Sum of electronic and thermal Free Energies -1975.776393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2516 -2.1626 -0.2107 2.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7276 -128.0448 -133.3869 -6.0904 -4.1688 -0.4318

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