GENERAL INFO

Title: 000232934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClN5S
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: -1633.28787959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6456 5.4030 -0.4978 5.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5338 -128.1633 -129.1551 16.0657 0.2004 -2.8690

JOB |

Energies

Energy Value Units
SCF Done: -1633.28789825 Eh
Zero-point correction 0.234097 Eh
Thermal correction to Energy 0.252732 Eh
Thermal correction to Enthalpy 0.253677 Eh
Thermal correction to Gibbs Free Energy 0.185699 Eh
Sum of electronic and zero-point Energies -1633.053801 Eh
Sum of electronic and thermal Energies -1633.035166 Eh
Sum of electronic and thermal Enthalpies -1633.034222 Eh
Sum of electronic and thermal Free Energies -1633.102199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8461 5.1350 -0.2732 5.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9424 -119.6817 -130.1021 -17.8619 2.5678 3.1417

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