GENERAL INFO

Title: 000295819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClN3O2S
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: -1634.97994772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1927 1.6104 0.1096 1.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0491 -108.0601 -127.6063 12.9551 1.8005 1.1156

JOB |

Energies

Energy Value Units
SCF Done: -1634.97995478 Eh
Zero-point correction 0.203557 Eh
Thermal correction to Energy 0.221041 Eh
Thermal correction to Enthalpy 0.221985 Eh
Thermal correction to Gibbs Free Energy 0.156455 Eh
Sum of electronic and zero-point Energies -1634.776398 Eh
Sum of electronic and thermal Energies -1634.758914 Eh
Sum of electronic and thermal Enthalpies -1634.757970 Eh
Sum of electronic and thermal Free Energies -1634.823500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1772 -1.6162 0.0208 1.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2694 -107.0203 -127.6165 -13.1377 -0.0346 -0.0652

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