GENERAL INFO

Title: 000297992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClNO2S
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: -1564.67894903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1436 2.6465 1.9941 4.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4525 -125.4007 -120.5063 -0.1131 -4.6615 -7.2324

JOB |

Energies

Energy Value Units
SCF Done: -1564.67896434 Eh
Zero-point correction 0.218656 Eh
Thermal correction to Energy 0.236129 Eh
Thermal correction to Enthalpy 0.237073 Eh
Thermal correction to Gibbs Free Energy 0.169953 Eh
Sum of electronic and zero-point Energies -1564.460308 Eh
Sum of electronic and thermal Energies -1564.442835 Eh
Sum of electronic and thermal Enthalpies -1564.441891 Eh
Sum of electronic and thermal Free Energies -1564.509011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3275 -3.8691 0.6931 4.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5940 -126.2888 -116.3612 7.2199 1.6888 5.2929

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