GENERAL INFO

Title: 000248678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Cl2N2S
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: -1889.90680881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1951 -0.2932 1.1781 4.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5385 -121.4828 -120.8143 5.9891 -8.2889 -0.7812

JOB |

Energies

Energy Value Units
SCF Done: -1889.90681497 Eh
Zero-point correction 0.189922 Eh
Thermal correction to Energy 0.206362 Eh
Thermal correction to Enthalpy 0.207307 Eh
Thermal correction to Gibbs Free Energy 0.142883 Eh
Sum of electronic and zero-point Energies -1889.716893 Eh
Sum of electronic and thermal Energies -1889.700453 Eh
Sum of electronic and thermal Enthalpies -1889.699508 Eh
Sum of electronic and thermal Free Energies -1889.763932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1497 -0.0290 -1.3601 4.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5134 -121.6692 -119.9606 -4.1447 -10.3302 1.0822

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