GENERAL INFO

Title: 000216384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4ClNO2S
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: -1293.56079110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1953 -0.8572 -0.0057 4.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7811 -67.9552 -78.8351 0.6167 0.2159 -0.4388

JOB |

Energies

Energy Value Units
SCF Done: -1293.56073007 Eh
Zero-point correction 0.088855 Eh
Thermal correction to Energy 0.098660 Eh
Thermal correction to Enthalpy 0.099605 Eh
Thermal correction to Gibbs Free Energy 0.052618 Eh
Sum of electronic and zero-point Energies -1293.471875 Eh
Sum of electronic and thermal Energies -1293.462070 Eh
Sum of electronic and thermal Enthalpies -1293.461125 Eh
Sum of electronic and thermal Free Energies -1293.508112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1163 1.1787 -0.0182 4.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3738 -68.8074 -78.8496 3.8747 -0.0432 0.0050

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