GENERAL INFO

Title: 000230691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO3S
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: -1677.92927726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0369 -0.2288 -2.1482 8.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0122 -128.4457 -124.4100 -11.2536 10.1296 11.2703

JOB |

Energies

Energy Value Units
SCF Done: -1677.92932641 Eh
Zero-point correction 0.228856 Eh
Thermal correction to Energy 0.248309 Eh
Thermal correction to Enthalpy 0.249253 Eh
Thermal correction to Gibbs Free Energy 0.178299 Eh
Sum of electronic and zero-point Energies -1677.700471 Eh
Sum of electronic and thermal Energies -1677.681017 Eh
Sum of electronic and thermal Enthalpies -1677.680073 Eh
Sum of electronic and thermal Free Energies -1677.751028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1692 -1.0745 1.1704 8.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7532 -136.7875 -117.4033 19.0647 3.2330 -7.9205

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