GENERAL INFO

Title: 000290238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClN2S
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: -1467.43086558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5224 -0.8051 0.1136 1.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9069 -113.2151 -116.5920 -2.0857 0.4497 -0.4408

JOB |

Energies

Energy Value Units
SCF Done: -1467.43085818 Eh
Zero-point correction 0.185231 Eh
Thermal correction to Energy 0.199397 Eh
Thermal correction to Enthalpy 0.200341 Eh
Thermal correction to Gibbs Free Energy 0.143212 Eh
Sum of electronic and zero-point Energies -1467.245627 Eh
Sum of electronic and thermal Energies -1467.231461 Eh
Sum of electronic and thermal Enthalpies -1467.230517 Eh
Sum of electronic and thermal Free Energies -1467.287646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5143 -0.8290 -0.0041 1.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0183 -113.0250 -116.6503 2.2135 -0.0037 -0.0127

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