GENERAL INFO

Title: 000239513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClNS2
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: -1698.35149084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9955 -1.8472 1.9769 4.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7725 -100.6926 -106.9760 11.9610 -10.8716 4.9616

JOB |

Energies

Energy Value Units
SCF Done: -1698.35147576 Eh
Zero-point correction 0.196487 Eh
Thermal correction to Energy 0.212378 Eh
Thermal correction to Enthalpy 0.213322 Eh
Thermal correction to Gibbs Free Energy 0.148237 Eh
Sum of electronic and zero-point Energies -1698.154989 Eh
Sum of electronic and thermal Energies -1698.139097 Eh
Sum of electronic and thermal Enthalpies -1698.138153 Eh
Sum of electronic and thermal Free Energies -1698.203239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8412 2.8615 0.1659 4.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2184 -107.0505 -98.7182 16.7709 -0.8875 -0.6272

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