GENERAL INFO

Title: 000081066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 2 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: -1640.79217123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0287 -1.3173 0.2204 2.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7321 -78.0511 -85.5570 0.0957 0.1711 -1.0770

JOB |

Energies

Energy Value Units
SCF Done: -1640.79216085 Eh
Zero-point correction 0.080069 Eh
Thermal correction to Energy 0.090345 Eh
Thermal correction to Enthalpy 0.091289 Eh
Thermal correction to Gibbs Free Energy 0.041261 Eh
Sum of electronic and zero-point Energies -1640.712092 Eh
Sum of electronic and thermal Energies -1640.701816 Eh
Sum of electronic and thermal Enthalpies -1640.700872 Eh
Sum of electronic and thermal Free Energies -1640.750900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0188 -1.3507 -0.0045 2.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3673 -77.3904 -85.7054 -0.4294 0.0023 0.0189

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