GENERAL INFO

Title: 000269432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6ClNO3S
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: -1369.81933994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3855 -4.5537 0.0035 4.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1202 -81.2800 -91.1479 6.5477 -0.0144 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -1369.81936510 Eh
Zero-point correction 0.114523 Eh
Thermal correction to Energy 0.127151 Eh
Thermal correction to Enthalpy 0.128096 Eh
Thermal correction to Gibbs Free Energy 0.074043 Eh
Sum of electronic and zero-point Energies -1369.704843 Eh
Sum of electronic and thermal Energies -1369.692214 Eh
Sum of electronic and thermal Enthalpies -1369.691269 Eh
Sum of electronic and thermal Free Energies -1369.745323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4958 4.5187 -0.0025 4.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6835 -80.6781 -91.1480 -6.6083 0.0122 -0.0011

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