GENERAL INFO

Title: 000088421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 3 N 1 S 1
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: -1908.63215352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0632 -1.1791 0.0022 2.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1430 -66.1731 -67.0856 -2.0480 0.0065 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1908.63215330 Eh
Zero-point correction 0.016719 Eh
Thermal correction to Energy 0.025061 Eh
Thermal correction to Enthalpy 0.026006 Eh
Thermal correction to Gibbs Free Energy -0.018261 Eh
Sum of electronic and zero-point Energies -1908.615434 Eh
Sum of electronic and thermal Energies -1908.607092 Eh
Sum of electronic and thermal Enthalpies -1908.606148 Eh
Sum of electronic and thermal Free Energies -1908.650414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0679 1.1709 0.0003 2.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0387 -66.0989 -67.0856 -2.4933 -0.0023 0.0001

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