GENERAL INFO

Title: 000020865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 1 N 1 O 2 S 1
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: -1525.39896811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4060 5.7682 -2.4893 6.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4054 -119.4395 -106.8282 -16.6556 5.4836 1.3480

JOB |

Energies

Energy Value Units
SCF Done: -1525.39895292 Eh
Zero-point correction 0.190571 Eh
Thermal correction to Energy 0.206605 Eh
Thermal correction to Enthalpy 0.207549 Eh
Thermal correction to Gibbs Free Energy 0.144368 Eh
Sum of electronic and zero-point Energies -1525.208382 Eh
Sum of electronic and thermal Energies -1525.192348 Eh
Sum of electronic and thermal Enthalpies -1525.191404 Eh
Sum of electronic and thermal Free Energies -1525.254585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1590 5.7827 2.4836 6.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8193 -116.7084 -106.9388 17.8678 6.6014 -1.0557

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