GENERAL INFO

Title: 000282083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClO2S
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: -1509.38417247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1049 1.6483 4.0425 4.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7180 -112.9268 -124.4227 4.9681 5.8974 -7.2276

JOB |

Energies

Energy Value Units
SCF Done: -1509.38421210 Eh
Zero-point correction 0.203155 Eh
Thermal correction to Energy 0.219154 Eh
Thermal correction to Enthalpy 0.220098 Eh
Thermal correction to Gibbs Free Energy 0.157107 Eh
Sum of electronic and zero-point Energies -1509.181057 Eh
Sum of electronic and thermal Energies -1509.165058 Eh
Sum of electronic and thermal Enthalpies -1509.164114 Eh
Sum of electronic and thermal Free Energies -1509.227105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0137 2.6505 -3.4702 4.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2559 -116.7854 -120.3510 -7.5511 4.9956 9.0096

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