GENERAL INFO

Title: 000211724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12ClNOS2
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: -1849.62641652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3100 -2.3193 0.6957 3.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2103 -133.1442 -121.8677 6.1363 -4.7134 -7.6313

JOB |

Energies

Energy Value Units
SCF Done: -1849.62645824 Eh
Zero-point correction 0.213020 Eh
Thermal correction to Energy 0.230030 Eh
Thermal correction to Enthalpy 0.230974 Eh
Thermal correction to Gibbs Free Energy 0.165531 Eh
Sum of electronic and zero-point Energies -1849.413439 Eh
Sum of electronic and thermal Energies -1849.396428 Eh
Sum of electronic and thermal Enthalpies -1849.395484 Eh
Sum of electronic and thermal Free Energies -1849.460927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3391 -2.0323 -1.2645 3.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3639 -136.3354 -116.5386 -1.7087 -7.6088 2.0976

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