GENERAL INFO

Title: 000211676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl2N2S2
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: -2251.04657654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4205 -3.2017 3.0258 6.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3687 -133.4307 -133.1951 6.5555 -9.4405 12.1320

JOB |

Energies

Energy Value Units
SCF Done: -2251.04656339 Eh
Zero-point correction 0.211053 Eh
Thermal correction to Energy 0.228427 Eh
Thermal correction to Enthalpy 0.229371 Eh
Thermal correction to Gibbs Free Energy 0.163748 Eh
Sum of electronic and zero-point Energies -2250.835510 Eh
Sum of electronic and thermal Energies -2250.818136 Eh
Sum of electronic and thermal Enthalpies -2250.817192 Eh
Sum of electronic and thermal Free Energies -2250.882816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7529 -5.1449 2.2135 6.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0092 -136.0141 -123.8260 -15.4643 2.0312 5.5826

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