GENERAL INFO

Title: 000224194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClNS2
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: -1697.11207527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8095 -2.6774 -2.1832 4.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7132 -103.3582 -101.0514 7.5811 6.0084 -5.2911

JOB |

Energies

Energy Value Units
SCF Done: -1697.11209811 Eh
Zero-point correction 0.172780 Eh
Thermal correction to Energy 0.188363 Eh
Thermal correction to Enthalpy 0.189307 Eh
Thermal correction to Gibbs Free Energy 0.123692 Eh
Sum of electronic and zero-point Energies -1696.939318 Eh
Sum of electronic and thermal Energies -1696.923735 Eh
Sum of electronic and thermal Enthalpies -1696.922791 Eh
Sum of electronic and thermal Free Energies -1696.988406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6416 -3.5814 0.1553 4.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7224 -108.4289 -96.8189 11.9594 -0.7009 0.5880

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