GENERAL INFO

Title: 000259418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11Cl2NS
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: -1873.91049696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9221 -0.8915 0.6983 1.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4111 -108.8520 -125.2451 -4.5926 -1.2966 -3.3548

JOB |

Energies

Energy Value Units
SCF Done: -1873.91049067 Eh
Zero-point correction 0.204516 Eh
Thermal correction to Energy 0.219649 Eh
Thermal correction to Enthalpy 0.220593 Eh
Thermal correction to Gibbs Free Energy 0.160136 Eh
Sum of electronic and zero-point Energies -1873.705975 Eh
Sum of electronic and thermal Energies -1873.690842 Eh
Sum of electronic and thermal Enthalpies -1873.689898 Eh
Sum of electronic and thermal Free Energies -1873.750355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7304 -0.0439 -1.2640 1.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0719 -114.8641 -118.1674 0.6576 1.5810 8.6119

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