GENERAL INFO

Title: 000288546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClNS
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: -1413.33749544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9645 3.0535 -1.1894 3.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0185 -107.3685 -102.5197 -2.0596 -1.1854 -1.8838

JOB |

Energies

Energy Value Units
SCF Done: -1413.33748674 Eh
Zero-point correction 0.192418 Eh
Thermal correction to Energy 0.206069 Eh
Thermal correction to Enthalpy 0.207014 Eh
Thermal correction to Gibbs Free Energy 0.149827 Eh
Sum of electronic and zero-point Energies -1413.145069 Eh
Sum of electronic and thermal Energies -1413.131417 Eh
Sum of electronic and thermal Enthalpies -1413.130473 Eh
Sum of electronic and thermal Free Energies -1413.187660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6822 3.0395 1.4020 3.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8907 -105.3398 -102.2576 2.5207 -1.5450 1.7011

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